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N-((tert-Butoxy)carbonyl)-D-tryptophan
5241-64-5 | DTXSID00200427

Searched by CAS-RN: Found 1 result for '5241-64-5'.

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Intrinsic Properties

Molecular Formula: C16H20N2O4

Average Mass: 304.346 g/mol

Monoisotopic Mass: 304.142307 g/mol

Structural Identifiers

IUPAC Name: N-(tert-Butoxycarbonyl)-D-tryptophan

SMILES: CC(C)(C)OC(=O)N[C@H](CC1=CNC2=CC=CC=C12)C(O)=O

InChI String: InChI=1S/C16H20N2O4/c1-16(2,3)22-15(21)18-13(14(19)20)8-10-9-17-12-7-5-4-6-11(10)12/h4-7,9,13,17H,8H2,1-3H3,(H,18,21)(H,19,20)/t13-/m1/s1

InChIKey: NFVNYBJCJGKVQK-CYBMUJFWSA-N

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Structural Skeleton Full Structure

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Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID00200427 (accessed May 21, 2018), N-((tert-Butoxy)carbonyl)-D-tryptophan

Data Quality

Level 1:Expert curated, highest confidence in accuracy and consistency of unique chemical identifiers

Level 2:Expert curated, unique chemical identifiers using multiple sources

Level 3:Programmatically curated from high quality EPA source, unique chemical identifiers have no conflicts in ChemID and PubChem

Level 4:Programmatically curated from ChemID, unique chemical identifiers have no conflicts in PubChem

Level 5:Programmatically curated from ACToR or PubChem, unique chemical identifiers with low confidence, single public source

Loaded based on no conflicts with this data in chemid and pubchem

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

2.65 (1)

2.59 (5)

-

2.76

2.65

1.89 to 2.89

-

Water Solubility

-

1.35e-03 (4)

-

7.44e-04

-

1.52e-04 to 3.76e-03

mol/L

Density

-

1.30 (1)

- - - -

g/cm^3

Flash Point

-

289 (2)

-

289

-

278 to 300

°C

Melting Point

137 (3)

173 (4)

138

175

134 to 138

147 to 195

°C

Boiling Point

-

413 (5)

-

462

-

275 to 536

°C

Vapor Pressure

-

1.63e-10 (4)

-

8.15e-11

-

4.51e-14 to 4.89e-10

mmHg

LogKoa: Octanol-Air

-

9.28 (1)

- - - - -

Henry's Law

-

1.11e-10 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental

2.65 (1)

-

2.65

Predicted

2.59 (5)

2.76

1.89 to 2.89

Experimental

Source

Result

PhysPropNCCT

2.65

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.76

Not Available

Not Available

NICEATM

1.89

Not Available

Available

ACD/Labs Consensus

2.86

Not Available

Not Available

ACD/Labs

2.89

Not Available

Not Available

OPERA

2.53

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.35e-03 (4)

7.44e-04

1.52e-04 to 3.76e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.16e-04 mol/L

Not Available

Not Available

NICEATM

1.07e-03 mol/L

Not Available

Available

OPERA

3.76e-03 mol/L

OPERA Model Report

Available

TEST

1.52e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.30 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.30 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

289 (2)

289

278 to 300

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

278 °C

Not Available

Not Available

TEST

300 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

137 (3)

138

134 to 138

Predicted

173 (4)

175

147 to 195

Experimental

Source

Result

Indofine

134 °C

Alfa Aesar

138 °C

Alfa Aesar

138 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

195 °C

Not Available

Not Available

NICEATM

147 °C

Not Available

Available

OPERA

157 °C

OPERA Model Report

Available

TEST

193 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

413 (5)

462

275 to 536

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

462 °C

Not Available

Not Available

NICEATM

310 °C

Not Available

Available

ACD/Labs

536 °C

Not Available

Not Available

OPERA

275 °C

OPERA Model Report

Available

TEST

482 °C

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.63e-10 (4)

8.15e-11

4.51e-14 to 4.89e-10

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.51e-14 mmHg

Not Available

Available

ACD/Labs

2.63e-12 mmHg

Not Available

Not Available

OPERA

4.89e-10 mmHg

OPERA Model Report

Available

TEST

1.60e-10 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.28 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.28

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.11e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.11e-10 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

81.8 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.47e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.34 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

3.88e-01 (1)

- - - -

days

Bioconcentration Factor

-

197 (3)

-

2.90

-

1.89 to 586

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

81.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

81.8 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.47e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.47e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.34 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.34 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

3.88e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.88e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

197 (3)

2.90

1.89 to 586

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

586

Not Available

Available

OPERA

2.90

OPERA Model Report

Available

TEST

1.89

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
N-((tert-Butoxy)carbonyl)-D-tryptophan
N-(tert-Butoxycarbonyl)-D-tryptophan
D-Tryptophan, N-[(1,1-dimethylethoxy)carbonyl]-
5241-64-5 Active CAS-RN
EINECS 226-042-1
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Exposure Predictions

There is no exposure data available.

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Executive Summary

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