(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanoic acid

• ChemBase ID: 205120
• Molecular Formular: C17H14N2O4
• Molecular Mass: 310.30406
• Monoisotopic Mass: 310.09535694
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: O=c1[nH]c2ccccc2c(=O)n1[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C17H14N2O4/c20-15-12-8-4-5-9-13(12)18-17(23)19(15)14(16(21)22)10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,18,23)(H,21,22)/t14-/m0/s1
• InChIKey: JSHKCLVDTGIHEU-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164261030
• PubChem CID: 1771987

CALCULATED PROPERTIES

• Acid pKa: 3.4873238
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3198389
• LogD (pH = 7.4): -0.055474102
• Log P: 3.3236976
• Molar Refractivity: 83.8703 cm^3
• Polarizability: 31.137184 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds