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

• ChemBase ID: 213212
• Molecular Formular: C27H32N4O7
• Molecular Mass: 524.56558
• Monoisotopic Mass: 524.22709938
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(O)C)CC(C)C)Cc1ccccc1
• Canonical SMILES: CC(C[C@@H](C(=O)N[C@H](C(=O)O)C(O)C)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1)C
• InChI: InChI=1S/C27H32N4O7/c1-15(2)13-20(23(33)30-22(16(3)32)26(36)37)28-24(34)21(14-17-9-5-4-6-10-17)31-25(35)18-11-7-8-12-19(18)29-27(31)38/h4-12,15-16,20-22,32H,13-14H2,1-3H3,(H,28,34)(H,29,38)(H,30,33)(H,36,37)/t16?,20-,21-,22-/m0/s1
• InChIKey: ZIZCUSFVBKSYDO-DQEAWVJBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269122
• PubChem CID: 16404923

CALCULATED PROPERTIES

• Acid pKa: 3.8020763
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 1.1742439
• LogD (pH = 7.4): -0.38704538
• Log P: 2.8744347
• Molar Refractivity: 138.1012 cm^3
• Polarizability: 52.653904 Å^3
• Polar Surface Area: 165.14 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds