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

• ChemBase ID: 213775
• Molecular Formular: C14H16N2O4
• Molecular Mass: 276.28784
• Monoisotopic Mass: 276.111007
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)O)CC(C)C
• Canonical SMILES: CC(C[C@H](n1c(=O)[nH]c2c(c1=O)cccc2)C(=O)O)C
• InChI: InChI=1S/C14H16N2O4/c1-8(2)7-11(13(18)19)16-12(17)9-5-3-4-6-10(9)15-14(16)20/h3-6,8,11H,7H2,1-2H3,(H,15,20)(H,18,19)/t11-/m0/s1
• InChIKey: OBFIIZJSBKYRAJ-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269685
• PubChem CID: 7068523

CALCULATED PROPERTIES

• Acid pKa: 3.5138822
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.94315636
• LogD (pH = 7.4): -0.44975075
• Log P: 2.9214814
• Molar Refractivity: 72.9249 cm^3
• Polarizability: 27.107363 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