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164256435 molecular structure
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(2S)-2-(3-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamido)-3-phenylpropanoic acid

ChemBase ID: 200525
Molecular Formular: C30H25NO6
Molecular Mass: 495.5226
Monoisotopic Mass: 495.16818753
SMILES and InChIs

SMILES:
c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)N[C@H](C(=O)O)Cc1ccccc1
Canonical SMILES:
O=C(N[C@H](C(=O)O)Cc1ccccc1)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
InChI:
InChI=1S/C30H25NO6/c1-18-21(12-13-28(32)31-25(29(33)34)14-19-8-4-2-5-9-19)30(35)37-27-16-26-23(15-22(18)27)24(17-36-26)20-10-6-3-7-11-20/h2-11,15-17,25H,12-14H2,1H3,(H,31,32)(H,33,34)/t25-/m0/s1
InChIKey:
KEODIORLKDHMON-VWLOTQADSA-N

Cite this record

CBID:200525 http://www.chembase.cn/molecule-200525.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-(3-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamido)-3-phenylpropanoic acid
IUPAC Traditional name
(2S)-2-(3-{5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}propanamido)-3-phenylpropanoic acid
PubChem SID
164256435
PubChem CID
1758102

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1758102 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5543723  H Acceptors
H Donor LogD (pH = 5.5) 3.0339952 
LogD (pH = 7.4) 1.6149276  Log P 4.9733562 
Molar Refractivity 136.9488 cm3 Polarizability 55.235447 Å3
Polar Surface Area 105.84 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

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REFERENCES

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