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10290-61-6 molecular structure
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(2S)-4-(methylsulfanyl)-2-(phenylformamido)butanoic acid

ChemBase ID: 287120
Molecular Formular: C12H15NO3S
Molecular Mass: 253.3174
Monoisotopic Mass: 253.07726435
SMILES and InChIs

SMILES:
CSCC[C@@H](C(=O)O)NC(=O)c1ccccc1
Canonical SMILES:
CSCC[C@@H](C(=O)O)NC(=O)c1ccccc1
InChI:
InChI=1S/C12H15NO3S/c1-17-8-7-10(12(15)16)13-11(14)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,13,14)(H,15,16)/t10-/m0/s1
InChIKey:
PPFRJEXUPZWQPI-JTQLQIEISA-N

Cite this record

CBID:287120 http://www.chembase.cn/molecule-287120.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-4-(methylsulfanyl)-2-(phenylformamido)butanoic acid
IUPAC Traditional name
(2S)-4-(methylsulfanyl)-2-(phenylformamido)butanoic acid
Synonyms
N-Benzoyl-L-methionine
CAS Number
10290-61-6
MDL Number
MFCD00066057
PubChem SID
180672651
PubChem CID
98774

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD119278 Please log in.
Data Source Data ID
PubChem 98774 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7915661  H Acceptors
H Donor LogD (pH = 5.5) 0.035389397 
LogD (pH = 7.4) -1.5205005  Log P 1.7457381 
Molar Refractivity 67.7003 cm3 Polarizability 25.96382 Å3
Polar Surface Area 66.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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