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32981-85-4 molecular structure
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methyl (2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoate

ChemBase ID: 293591
Molecular Formular: C17H17NO4
Molecular Mass: 299.32118
Monoisotopic Mass: 299.11575803
SMILES and InChIs

SMILES:
O=C(OC)[C@H](O)[C@@H](NC(=O)c1ccccc1)c1ccccc1
Canonical SMILES:
COC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)c1ccccc1)O
InChI:
InChI=1S/C17H17NO4/c1-22-17(21)15(19)14(12-8-4-2-5-9-12)18-16(20)13-10-6-3-7-11-13/h2-11,14-15,19H,1H3,(H,18,20)/t14-,15+/m0/s1
InChIKey:
UYJLJICUXJPKTB-LSDHHAIUSA-N

Cite this record

CBID:293591 http://www.chembase.cn/molecule-293591.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoate
IUPAC Traditional name
methyl (2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoate
Synonyms
(2R,3S)-Methyl 3-benzamido-2-hydroxy-3-phenylpropanoate
CAS Number
32981-85-4
PubChem SID
180679122
PubChem CID
182104

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD33236 Please log in.
Data Source Data ID
PubChem 182104 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.0061245  H Acceptors
H Donor LogD (pH = 5.5) 1.9775338 
LogD (pH = 7.4) 1.9775233  Log P 1.977534 
Molar Refractivity 81.2072 cm3 Polarizability 31.509817 Å3
Polar Surface Area 75.63 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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