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164255991 molecular structure
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(2S)-2-{2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}propanoic acid

ChemBase ID: 200081
Molecular Formular: C24H25NO6
Molecular Mass: 423.4584
Monoisotopic Mass: 423.16818753
SMILES and InChIs

SMILES:
c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)N[C@H](C(=O)O)C)C)C)Cc1ccccc1
Canonical SMILES:
O=C(C(Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1)C)N[C@H](C(=O)O)C
InChI:
InChI=1S/C24H25NO6/c1-13-18-10-11-20(30-16(4)22(26)25-15(3)23(27)28)14(2)21(18)31-24(29)19(13)12-17-8-6-5-7-9-17/h5-11,15-16H,12H2,1-4H3,(H,25,26)(H,27,28)/t15-,16?/m0/s1
InChIKey:
QNQORKPXIPGGOB-VYRBHSGPSA-N

Cite this record

CBID:200081 http://www.chembase.cn/molecule-200081.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}propanoic acid
IUPAC Traditional name
(2S)-2-{2-[(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy]propanamido}propanoic acid
PubChem SID
164255991
PubChem CID
16399556

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16399556 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3807712  H Acceptors
H Donor LogD (pH = 5.5) 1.8167061 
LogD (pH = 7.4) 0.514959  Log P 3.922656 
Molar Refractivity 114.264 cm3 Polarizability 44.20649 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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