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164255934 molecular structure
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(2S,3S)-3-methyl-2-{2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]propanamido}pentanoic acid

ChemBase ID: 200024
Molecular Formular: C22H29NO6
Molecular Mass: 403.46876
Monoisotopic Mass: 403.19948765
SMILES and InChIs

SMILES:
c12c(c(cc(=O)o2)CCC)ccc(c1C)OC(C(=O)N[C@H](C(=O)O)[C@H](CC)C)C
Canonical SMILES:
CCCc1cc(=O)oc2c1ccc(c2C)OC(C(=O)N[C@@H]([C@H](CC)C)C(=O)O)C
InChI:
InChI=1S/C22H29NO6/c1-6-8-15-11-18(24)29-20-13(4)17(10-9-16(15)20)28-14(5)21(25)23-19(22(26)27)12(3)7-2/h9-12,14,19H,6-8H2,1-5H3,(H,23,25)(H,26,27)/t12-,14?,19-/m0/s1
InChIKey:
FYRDRWHCLLNEML-YEUZIKDNSA-N

Cite this record

CBID:200024 http://www.chembase.cn/molecule-200024.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3S)-3-methyl-2-{2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]propanamido}pentanoic acid
IUPAC Traditional name
(2S,3S)-3-methyl-2-{2-[(8-methyl-2-oxo-4-propylchromen-7-yl)oxy]propanamido}pentanoic acid
PubChem SID
164255934
PubChem CID
16399539

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16399539 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6076853  H Acceptors
H Donor LogD (pH = 5.5) 2.2819905 
LogD (pH = 7.4) 0.82959104  Log P 4.1699343 
Molar Refractivity 108.0095 cm3 Polarizability 41.99562 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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