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164255967 molecular structure
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(2S)-2-phenyl-2-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}acetic acid

ChemBase ID: 200057
Molecular Formular: C23H23NO6
Molecular Mass: 409.43182
Monoisotopic Mass: 409.15253746
SMILES and InChIs

SMILES:
c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)N[C@H](C(=O)O)c1ccccc1)C)C)C
Canonical SMILES:
CC(C(=O)N[C@@H](c1ccccc1)C(=O)O)Oc1ccc2c(c1C)oc(=O)c(c2C)C
InChI:
InChI=1S/C23H23NO6/c1-12-13(2)23(28)30-20-14(3)18(11-10-17(12)20)29-15(4)21(25)24-19(22(26)27)16-8-6-5-7-9-16/h5-11,15,19H,1-4H3,(H,24,25)(H,26,27)/t15?,19-/m0/s1
InChIKey:
PXQIAAFAJDPCNT-FUBQLUNQSA-N

Cite this record

CBID:200057 http://www.chembase.cn/molecule-200057.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-phenyl-2-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}acetic acid
IUPAC Traditional name
(S)-phenyl({2-[(3,4,8-trimethyl-2-oxochromen-7-yl)oxy]propanamido})acetic acid
PubChem SID
164255967
PubChem CID
16399549

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16399549 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4174619  H Acceptors
H Donor LogD (pH = 5.5) 1.6410818 
LogD (pH = 7.4) 0.3135068  Log P 3.7119486 
Molar Refractivity 109.432 cm3 Polarizability 42.367104 Å3
Polar Surface Area 101.93 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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