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56675-37-7 molecular structure
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(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(thiophen-2-yl)propanoic acid

ChemBase ID: 38541
Molecular Formular: C12H17NO4S
Molecular Mass: 271.33268
Monoisotopic Mass: 271.08782903
SMILES and InChIs

SMILES:
[C@H](Cc1cccs1)(C(=O)O)NC(=O)OC(C)(C)C
Canonical SMILES:
O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1cccs1
InChI:
InChI=1S/C12H17NO4S/c1-12(2,3)17-11(16)13-9(10(14)15)7-8-5-4-6-18-8/h4-6,9H,7H2,1-3H3,(H,13,16)(H,14,15)/t9-/m0/s1
InChIKey:
OJLISTAWQHSIHL-VIFPVBQESA-N

Cite this record

CBID:38541 http://www.chembase.cn/molecule-38541.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-(thiophen-2-yl)propanoic acid
IUPAC Traditional name
(2S)-2-[(tert-butoxycarbonyl)amino]-3-(thiophen-2-yl)propanoic acid
Synonyms
3-Thien-2-yl-D-alanine, N-BOC protected
(2S)-2-[(tert-butoxycarbonyl)amino]-3-thien-2-ylpropanoic acid
Boc-beta-(2-thienyl)-Ala-OH
N-Boc-3-(2-thienyl)-L-alanine
Boc-3-(2-thienyl)-L-alanine
Boc-β-(2-thienyl)-Ala-OH
Boc-Thi-OH
N-Boc-3-(2-噻吩基)-L-丙氨酸
Boc-3-(2-噻吩基)-L-丙氨酸
CAS Number
56675-37-7
78452-55-8
MDL Number
MFCD00065591
MFCD00062051
Beilstein Number
1388299
PubChem SID
24849325
161001848
PubChem CID
2734484

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.356636  H Acceptors
H Donor LogD (pH = 5.5) 1.3108634 
LogD (pH = 7.4) -0.43845257  Log P 2.4825938 
Molar Refractivity 66.9896 cm3 Polarizability 26.229738 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
71-76 °C expand Show data source
71-76°C expand Show data source
Optical Rotation
[α]20/D +11.0±2°, c = 1% in methanol expand Show data source
+11.0 (c=1 in methanol) expand Show data source
Hydrophobicity(logP)
2.236 expand Show data source
Storage Warning
IRRITANT expand Show data source
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
≥98.0% (TLC) expand Show data source
95% expand Show data source
Empirical Formula (Hill Notation)
C12H17NO4S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 15501 external link
Packaging
5 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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