(2S)-2-[3-(4-oxo-3,4-dihydroquinazolin-3-yl)propanamido]-2-phenylacetic acid

• ChemBase ID: 210463
• Molecular Formular: C19H17N3O4
• Molecular Mass: 351.35598
• Monoisotopic Mass: 351.12190604
• SMILES: c1(=O)n(cnc2c1cccc2)CCC(=O)N[C@H](C(=O)O)c1ccccc1
• Canonical SMILES: O=C(N[C@@H](c1ccccc1)C(=O)O)CCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C19H17N3O4/c23-16(21-17(19(25)26)13-6-2-1-3-7-13)10-11-22-12-20-15-9-5-4-8-14(15)18(22)24/h1-9,12,17H,10-11H2,(H,21,23)(H,25,26)/t17-/m0/s1
• InChIKey: DYWBETBJXGDXAY-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[3-(4-oxo-3,4-dihydroquinazolin-3-yl)propanamido]-2-phenylacetic acid
• IUPAC Traditional name: (S)-[3-(4-oxoquinazolin-3-yl)propanamido](phenyl)acetic acid

Database IDs

• PubChem SID: 164266373
• PubChem CID: 1792326

CALCULATED PROPERTIES

• Acid pKa: 3.5766325
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6406932
• LogD (pH = 7.4): -1.9199789
• Log P: 0.9376046
• Molar Refractivity: 95.7415 cm^3
• Polarizability: 35.537155 Å^3
• Polar Surface Area: 99.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds