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164256303 molecular structure
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(2S)-2-({[(2-methoxyphenyl)methyl]carbamoyl}amino)-4-(methylsulfanyl)butanoic acid

ChemBase ID: 200393
Molecular Formular: C14H20N2O4S
Molecular Mass: 312.3846
Monoisotopic Mass: 312.11437813
SMILES and InChIs

SMILES:
C(=O)(N[C@H](C(=O)O)CCSC)NCc1c(OC)cccc1
Canonical SMILES:
CSCC[C@@H](C(=O)O)NC(=O)NCc1ccccc1OC
InChI:
InChI=1S/C14H20N2O4S/c1-20-12-6-4-3-5-10(12)9-15-14(19)16-11(13(17)18)7-8-21-2/h3-6,11H,7-9H2,1-2H3,(H,17,18)(H2,15,16,19)/t11-/m0/s1
InChIKey:
RUKQOLMGYIRNOZ-NSHDSACASA-N

Cite this record

CBID:200393 http://www.chembase.cn/molecule-200393.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-({[(2-methoxyphenyl)methyl]carbamoyl}amino)-4-(methylsulfanyl)butanoic acid
IUPAC Traditional name
(2S)-2-({[(2-methoxyphenyl)methyl]carbamoyl}amino)-4-(methylsulfanyl)butanoic acid
PubChem SID
164256303
PubChem CID
1757754

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1757754 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6309867  H Acceptors
H Donor LogD (pH = 5.5) -0.51696134 
LogD (pH = 7.4) -1.983478  Log P 1.3484961 
Molar Refractivity 81.679 cm3 Polarizability 31.698328 Å3
Polar Surface Area 87.66 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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