(2S)-2-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]butanedioic acid

• ChemBase ID: 208167
• Molecular Formular: C14H13N3O6
• Molecular Mass: 319.26952
• Monoisotopic Mass: 319.08043515
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N[C@@H](CC(=O)O)C(=O)O
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)cccc2)N[C@H](C(=O)O)CC(=O)O
• InChI: InChI=1S/C14H13N3O6/c18-11(16-10(14(22)23)5-12(19)20)6-17-7-15-9-4-2-1-3-8(9)13(17)21/h1-4,7,10H,5-6H2,(H,16,18)(H,19,20)(H,22,23)/t10-/m0/s1
• InChIKey: JKPOWQGLUSUQGY-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]butanedioic acid
• IUPAC Traditional name: (2S)-2-[2-(4-oxoquinazolin-3-yl)acetamido]butanedioic acid

Database IDs

• PubChem SID: 164264077
• PubChem CID: 1782909

CALCULATED PROPERTIES

• Acid pKa: 3.2789478
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.9321263
• LogD (pH = 7.4): -6.756202
• Log P: -1.2793171
• Molar Refractivity: 77.2135 cm^3
• Polarizability: 28.523441 Å^3
• Polar Surface Area: 136.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds