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164256701 molecular structure
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(2S)-2-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}propanoic acid

ChemBase ID: 200791
Molecular Formular: C18H21NO6
Molecular Mass: 347.36244
Monoisotopic Mass: 347.1368874
SMILES and InChIs

SMILES:
c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)N[C@H](C(=O)O)C)C)C)C
Canonical SMILES:
O=C(C(Oc1ccc2c(c1C)oc(=O)c(c2C)C)C)N[C@H](C(=O)O)C
InChI:
InChI=1S/C18H21NO6/c1-8-9(2)18(23)25-15-10(3)14(7-6-13(8)15)24-12(5)16(20)19-11(4)17(21)22/h6-7,11-12H,1-5H3,(H,19,20)(H,21,22)/t11-,12?/m0/s1
InChIKey:
XVYICQFCAUYSAL-PXYINDEMSA-N

Cite this record

CBID:200791 http://www.chembase.cn/molecule-200791.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}propanoic acid
IUPAC Traditional name
(2S)-2-{2-[(3,4,8-trimethyl-2-oxochromen-7-yl)oxy]propanamido}propanoic acid
PubChem SID
164256701
PubChem CID
16399713

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16399713 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3816957  H Acceptors
H Donor LogD (pH = 5.5) 0.23921654 
LogD (pH = 7.4) -1.0631874  Log P 2.3442833 
Molar Refractivity 89.568 cm3 Polarizability 34.66615 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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INTERNET

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