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

• ChemBase ID: 208475
• Molecular Formular: C18H15N3O4
• Molecular Mass: 337.3294
• Monoisotopic Mass: 337.10625598
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N[C@H](C(=O)O)c1ccccc1
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)cccc2)N[C@@H](c1ccccc1)C(=O)O
• InChI: InChI=1S/C18H15N3O4/c22-15(20-16(18(24)25)12-6-2-1-3-7-12)10-21-11-19-14-9-5-4-8-13(14)17(21)23/h1-9,11,16H,10H2,(H,20,22)(H,24,25)/t16-/m0/s1
• InChIKey: VYYOIPZPLAKKCN-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264385
• PubChem CID: 1783969

CALCULATED PROPERTIES

• Acid pKa: 3.4195588
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.96736056
• LogD (pH = 7.4): -2.1773767
• Log P: 0.81815815
• Molar Refractivity: 91.0421 cm^3
• Polarizability: 33.704113 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