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

• ChemBase ID: 210474
• Molecular Formular: C19H17N3O4
• Molecular Mass: 351.35598
• Monoisotopic Mass: 351.12190604
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)cccc2)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C19H17N3O4/c23-17(21-16(19(25)26)10-13-6-2-1-3-7-13)11-22-12-20-15-9-5-4-8-14(15)18(22)24/h1-9,12,16H,10-11H2,(H,21,23)(H,25,26)/t16-/m0/s1
• InChIKey: SSSABMODNNUTPX-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266384
• PubChem CID: 1793048

CALCULATED PROPERTIES

• Acid pKa: 3.5317059
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.53089106
• LogD (pH = 7.4): -1.8536316
• Log P: 1.1539019
• Molar Refractivity: 95.7971 cm^3
• Polarizability: 35.54078 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