(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: 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• PubChem SID: 164266085
• PubChem CID: 1790171

CALCULATED PROPERTIES

• Acid pKa: 3.4821737
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3657786
• LogD (pH = 7.4): -2.6392846
• Log P: 0.36474025
• Molar Refractivity: 80.1737 cm^3
• Polarizability: 29.679146 Å^3
• Polar Surface Area: 99.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds