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13139-14-5 molecular structure
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(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoic acid

ChemBase ID: 59948
Molecular Formular: C16H20N2O4
Molecular Mass: 304.341
Monoisotopic Mass: 304.14230713
SMILES and InChIs

SMILES:
c1(c[nH]c2c1cccc2)C[C@H](NC(=O)OC(C)(C)C)C(=O)O
Canonical SMILES:
O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
InChI:
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-/m0/s1
InChIKey:
NFVNYBJCJGKVQK-ZDUSSCGKSA-N

Cite this record

CBID:59948 http://www.chembase.cn/molecule-59948.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoic acid
IUPAC Traditional name
(2S)-2-[(tert-butoxycarbonyl)amino]-3-(1H-indol-3-yl)propanoic acid
boc-tryptophan
Synonyms
N-(tert-Butoxycarbonyl)-L-tryptophan
Nα-(tert-Butoxycarbonyl)-L-tryptophan
Nα-Boc-L-tryptophan
Boc-Trp-OH
(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoic acid
Boc-Trp-OH
N(alpha)-tert-Butoxycarbonyl-L-tryptophan
N(alpha)-Boc-L-tryptophan
N-Boc-L-Tryptophan
Nα-(叔丁氧羰基)-L-色氨酸
Nα-Boc-L-色氨酸
N-(α)-Boc-L-色氨酸
CAS Number
13139-14-5
EC Number
236-072-7
MDL Number
MFCD00065595
Beilstein Number
39677
PubChem SID
162064711
24849339
PubChem CID
83169

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1291847  H Acceptors
H Donor LogD (pH = 5.5) 1.2825541 
LogD (pH = 7.4) -0.41189218  Log P 2.6684744 
Molar Refractivity 81.0758 cm3 Polarizability 32.673122 Å3
Polar Surface Area 91.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
132 - 138°C expand Show data source
136 °C (dec.)(lit.) expand Show data source
ca 138°C dec. expand Show data source
Optical Rotation
[α]20/D -20±1°, c = 1% in DMF expand Show data source
-19.5 (c=1 in DMF) expand Show data source
Hydrophobicity(logP)
2.58 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥99.0% (TLC) expand Show data source
95% expand Show data source
98% expand Show data source
98+% expand Show data source
Empirical Formula (Hill Notation)
C16H20N2O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 15512 external link
Packaging
5 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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