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

• ChemBase ID: 209915
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N[C@H](C(=O)O)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)Cn1cnc2c(c1=O)cccc2)C
• InChI: InChI=1S/C16H19N3O4/c1-10(2)7-13(16(22)23)18-14(20)8-19-9-17-12-6-4-3-5-11(12)15(19)21/h3-6,9-10,13H,7-8H2,1-2H3,(H,18,20)(H,22,23)/t13-/m0/s1
• InChIKey: FWCXVWNBMAPJFO-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265825
• PubChem CID: 1788700

CALCULATED PROPERTIES

• Acid pKa: 3.5406702
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9234119
• LogD (pH = 7.4): -2.253208
• Log P: 0.75377727
• Molar Refractivity: 84.8517 cm^3
• Polarizability: 31.507286 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