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270263-00-8 molecular structure
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(3S)-3-{[(tert-butoxy)carbonyl]amino}-4-(thiophen-3-yl)butanoic acid

ChemBase ID: 39344
Molecular Formular: C13H19NO4S
Molecular Mass: 285.35926
Monoisotopic Mass: 285.10347909
SMILES and InChIs

SMILES:
c1(C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C)cscc1
Canonical SMILES:
OC(=O)C[C@H](Cc1cscc1)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C13H19NO4S/c1-13(2,3)18-12(17)14-10(7-11(15)16)6-9-4-5-19-8-9/h4-5,8,10H,6-7H2,1-3H3,(H,14,17)(H,15,16)/t10-/m0/s1
InChIKey:
NMIXJPLQPAOBBV-JTQLQIEISA-N

Cite this record

CBID:39344 http://www.chembase.cn/molecule-39344.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-3-{[(tert-butoxy)carbonyl]amino}-4-(thiophen-3-yl)butanoic acid
IUPAC Traditional name
(3S)-3-[(tert-butoxycarbonyl)amino]-4-(thiophen-3-yl)butanoic acid
Synonyms
Boc-(S)-3-amino-4-(3-thienyl)-butyric acid
CAS Number
270263-00-8
MDL Number
MFCD01861084
PubChem SID
161002651
PubChem CID
2761687

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 2761687 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.8951764  H Acceptors
H Donor LogD (pH = 5.5) 1.7343118 
LogD (pH = 7.4) -0.03199266  Log P 2.434978 
Molar Refractivity 71.7194 cm3 Polarizability 28.053486 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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