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N'-[(1S)-2-hydroxy-1-phenylethyl]-N-[2-(methylsulfanyl)phenyl]butanediamide

ChemBase ID: 410272
Molecular Formular: C19H22N2O3S
Molecular Mass: 358.45458
Monoisotopic Mass: 358.13511357
SMILES and InChIs

SMILES:
N(C(=O)CCC(=O)N[C@@H](c1ccccc1)CO)c1c(SC)cccc1
Canonical SMILES:
OC[C@H](c1ccccc1)NC(=O)CCC(=O)Nc1ccccc1SC
InChI:
InChI=1S/C19H22N2O3S/c1-25-17-10-6-5-9-15(17)20-18(23)11-12-19(24)21-16(13-22)14-7-3-2-4-8-14/h2-10,16,22H,11-13H2,1H3,(H,20,23)(H,21,24)/t16-/m1/s1
InChIKey:
GUHPIQSJLYAPDS-MRXNPFEDSA-N

Cite this record

CBID:410272 http://www.chembase.cn/molecule-410272.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N'-[(1S)-2-hydroxy-1-phenylethyl]-N-[2-(methylsulfanyl)phenyl]butanediamide
IUPAC Traditional name
N'-[(1S)-2-hydroxy-1-phenylethyl]-N-[2-(methylsulfanyl)phenyl]succinamide
Synonyms
N-[(1S)-2-hydroxy-1-phenylethyl]-N'-[2-(methylthio)phenyl]succinamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 12.930819  H Acceptors
H Donor LogD (pH = 5.5) 2.1749077 
LogD (pH = 7.4) 2.1749065  Log P 2.1749077 
Molar Refractivity 101.8672 cm3 Polarizability 38.880695 Å3
Polar Surface Area 78.43 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.09  LOG S -3.6 
Polar Surface Area 78.43 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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