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

• ChemBase ID: 212258
• Molecular Formular: C28H25N3O7
• Molecular Mass: 515.514
• Monoisotopic Mass: 515.16925016
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(C[C@@H](C(=O)O)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C28H25N3O7/c32-24(38-17-19-11-5-2-6-12-19)16-22(27(35)36)29-25(33)23(15-18-9-3-1-4-10-18)31-26(34)20-13-7-8-14-21(20)30-28(31)37/h1-14,22-23H,15-17H2,(H,29,33)(H,30,37)(H,35,36)/t22-,23-/m0/s1
• InChIKey: CQSNARPFFACGSD-GOTSBHOMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268168
• PubChem CID: 16404351

CALCULATED PROPERTIES

• Acid pKa: 3.4307573
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.9575993
• LogD (pH = 7.4): 0.6207553
• Log P: 4.0157337
• Molar Refractivity: 136.5848 cm^3
• Polarizability: 51.937477 Å^3
• Polar Surface Area: 142.11 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds