(2S)-2-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]propanoic acid

• ChemBase ID: 221588
• Molecular Formular: C15H17N3O6
• Molecular Mass: 335.31198
• Monoisotopic Mass: 335.11173528
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)N[C@H](C(=O)O)C
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CC(=O)N[C@H](C(=O)O)C
• InChI: InChI=1S/C15H17N3O6/c1-8(15(21)22)17-13(19)6-18-7-16-10-5-12(24-3)11(23-2)4-9(10)14(18)20/h4-5,7-8H,6H2,1-3H3,(H,17,19)(H,21,22)/t8-/m0/s1
• InChIKey: UPWMKFANXBMNGI-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]propanoic acid
• IUPAC Traditional name: (2S)-2-[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetamido]propanoic acid

Database IDs

• PubChem SID: 164277498
• PubChem CID: 29147748

CALCULATED PROPERTIES

• Acid pKa: 3.121762
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.9083247
• LogD (pH = 7.4): -3.9025857
• Log P: -0.8695222
• Molar Refractivity: 84.1045 cm^3
• Polarizability: 31.143707 Å^3
• Polar Surface Area: 117.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds