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174590-39-7 molecular structure
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(4R)-3-[(3S)-3-(3-aminophenyl)pentanoyl]-4-phenyl-1,3-oxazolidin-2-one

ChemBase ID: 160414
Molecular Formular: C20H22N2O3
Molecular Mass: 338.40028
Monoisotopic Mass: 338.16304257
SMILES and InChIs

SMILES:
C1(=O)OC[C@H](N1C(=O)C[C@H](CC)c1cccc(c1)N)c1ccccc1
Canonical SMILES:
CC[C@H](c1cccc(c1)N)CC(=O)N1C(=O)OC[C@H]1c1ccccc1
InChI:
InChI=1S/C20H22N2O3/c1-2-14(16-9-6-10-17(21)11-16)12-19(23)22-18(13-25-20(22)24)15-7-4-3-5-8-15/h3-11,14,18H,2,12-13,21H2,1H3/t14-,18-/m0/s1
InChIKey:
RHHQJRJVLJCKLK-KSSFIOAISA-N

Cite this record

CBID:160414 http://www.chembase.cn/molecule-160414.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4R)-3-[(3S)-3-(3-aminophenyl)pentanoyl]-4-phenyl-1,3-oxazolidin-2-one
IUPAC Traditional name
(4R)-3-[(3S)-3-(3-aminophenyl)pentanoyl]-4-phenyl-1,3-oxazolidin-2-one
Synonyms
[R-(R*,S*)]-3-[3-(3-Aminophenyl)-1-oxopentyl]-4-phenyl-2-oxazolidinone
CAS Number
174590-39-7
PubChem SID
162254549
PubChem CID
29971868

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A625400 external link Add to cart
PubChem 29971868 external link
Data Source Data ID Price
TRC
A625400 external link Add to cart Please log in.
Data Source Data ID
PubChem 29971868 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.575613  LogD (pH = 7.4) 3.5953157 
Log P 3.5955727  Molar Refractivity 96.0388 cm3
Polarizability 37.034412 Å3 Polar Surface Area 72.63 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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