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115527-63-4 molecular structure
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4-methanesulfonyl-2-(phenylformamido)butanoic acid

ChemBase ID: 250177
Molecular Formular: C12H15NO5S
Molecular Mass: 285.3162
Monoisotopic Mass: 285.06709359
SMILES and InChIs

SMILES:
S(=O)(=O)(CCC(NC(=O)c1ccccc1)C(=O)O)C
Canonical SMILES:
O=C(c1ccccc1)NC(C(=O)O)CCS(=O)(=O)C
InChI:
InChI=1S/C12H15NO5S/c1-19(17,18)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)
InChIKey:
YVZWIGYDBXKHQF-UHFFFAOYSA-N

Cite this record

CBID:250177 http://www.chembase.cn/molecule-250177.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methanesulfonyl-2-(phenylformamido)butanoic acid
IUPAC Traditional name
4-methanesulfonyl-2-(phenylformamido)butanoic acid
Synonyms
2-(benzoylamino)-4-(methylsulfonyl)butanoic acid
CAS Number
115527-63-4
MDL Number
MFCD07339553
PubChem SID
164306087
PubChem CID
13946286

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13946286 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2841258  H Acceptors
H Donor LogD (pH = 5.5) -2.7207758 
LogD (pH = 7.4) -3.9522653  Log P -0.522846 
Molar Refractivity 69.2094 cm3 Polarizability 27.17481 Å3
Polar Surface Area 100.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
150 - 152°C expand Show data source
Hydrophobicity(logP)
-1.009 expand Show data source
Purity
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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