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164266085 molecular structure
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(2S)-3-methyl-2-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]butanoic acid

ChemBase ID: 210175
Molecular Formular: C15H17N3O4
Molecular Mass: 303.31318
Monoisotopic Mass: 303.12190604
SMILES and InChIs

SMILES:
n1(c(=O)c2c(nc1)cccc2)CC(=O)N[C@H](C(=O)O)C(C)C
Canonical SMILES:
O=C(Cn1cnc2c(c1=O)cccc2)N[C@H](C(=O)O)C(C)C
InChI:
InChI=1S/C15H17N3O4/c1-9(2)13(15(21)22)17-12(19)7-18-8-16-11-6-4-3-5-10(11)14(18)20/h3-6,8-9,13H,7H2,1-2H3,(H,17,19)(H,21,22)/t13-/m0/s1
InChIKey:
DAQRBDIBPFZXJS-ZDUSSCGKSA-N

Cite this record

CBID:210175 http://www.chembase.cn/molecule-210175.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-3-methyl-2-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]butanoic acid
IUPAC Traditional name
(2S)-3-methyl-2-[2-(4-oxoquinazolin-3-yl)acetamido]butanoic acid
PubChem SID
164266085
PubChem CID
1790171

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1790171 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4821737  H Acceptors
H Donor LogD (pH = 5.5) -1.3657786 
LogD (pH = 7.4) -2.6392846  Log P 0.36474025 
Molar Refractivity 80.1737 cm3 Polarizability 29.679146 Å3
Polar Surface Area 99.07 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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