(2R)-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-4-methylpentanamido]-3-hydroxybutanoic acid

• ChemBase ID: 215531
• Molecular Formular: C18H23N3O6
• Molecular Mass: 377.39172
• Monoisotopic Mass: 377.15868547
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@@H](C(=O)O)C(O)C)CC(C)C
• Canonical SMILES: CC(C[C@H](n1c(=O)[nH]c2c(c1=O)cccc2)C(=O)N[C@@H](C(=O)O)C(O)C)C
• InChI: InChI=1S/C18H23N3O6/c1-9(2)8-13(15(23)20-14(10(3)22)17(25)26)21-16(24)11-6-4-5-7-12(11)19-18(21)27/h4-7,9-10,13-14,22H,8H2,1-3H3,(H,19,27)(H,20,23)(H,25,26)/t10?,13-,14+/m0/s1
• InChIKey: ZXBWYXAJSHQNLM-INPHSSGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-4-methylpentanamido]-3-hydroxybutanoic acid
• IUPAC Traditional name: (2R)-2-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylpentanamido]-3-hydroxybutanoic acid

Database IDs

• PubChem SID: 164271441
• PubChem CID: 16406109

CALCULATED PROPERTIES

• Acid pKa: 3.424028
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.30995312
• LogD (pH = 7.4): -1.6421357
• Log P: 1.7546275
• Molar Refractivity: 96.1848 cm^3
• Polarizability: 36.3788 Å^3
• Polar Surface Area: 136.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds