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164255997 molecular structure
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(2R)-2-{2-[3-hydroxy-4-(2-phenoxyacetyl)phenoxy]acetamido}-4-(methylsulfanyl)butanoic acid

ChemBase ID: 200087
Molecular Formular: C21H23NO7S
Molecular Mass: 433.47482
Monoisotopic Mass: 433.11952308
SMILES and InChIs

SMILES:
c1(c(cc(OCC(=O)N[C@@H](C(=O)O)CCSC)cc1)O)C(=O)COc1ccccc1
Canonical SMILES:
CSCC[C@H](C(=O)O)NC(=O)COc1ccc(c(c1)O)C(=O)COc1ccccc1
InChI:
InChI=1S/C21H23NO7S/c1-30-10-9-17(21(26)27)22-20(25)13-29-15-7-8-16(18(23)11-15)19(24)12-28-14-5-3-2-4-6-14/h2-8,11,17,23H,9-10,12-13H2,1H3,(H,22,25)(H,26,27)/t17-/m1/s1
InChIKey:
QVUZLWZQJHSUOY-QGZVFWFLSA-N

Cite this record

CBID:200087 http://www.chembase.cn/molecule-200087.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-{2-[3-hydroxy-4-(2-phenoxyacetyl)phenoxy]acetamido}-4-(methylsulfanyl)butanoic acid
IUPAC Traditional name
(2R)-2-{2-[3-hydroxy-4-(2-phenoxyacetyl)phenoxy]acetamido}-4-(methylsulfanyl)butanoic acid
PubChem SID
164255997
PubChem CID
16399557

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16399557 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2564166  H Acceptors
H Donor LogD (pH = 5.5) 0.6053043 
LogD (pH = 7.4) -0.6068325  Log P 2.829453 
Molar Refractivity 111.3377 cm3 Polarizability 43.361618 Å3
Polar Surface Area 122.16 Å2 Rotatable Bonds 12 
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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