1-[(2S)-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]-3-methylbutanoyl]piperidine-4-carboxylic acid

• ChemBase ID: 211170
• Molecular Formular: C28H32N4O6
• Molecular Mass: 520.57688
• Monoisotopic Mass: 520.23218476
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)N1CCC(C(=O)O)CC1)C(C)C)Cc1ccccc1
• Canonical SMILES: CC([C@@H](C(=O)N1CCC(CC1)C(=O)O)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1)C
• InChI: InChI=1S/C28H32N4O6/c1-17(2)23(26(35)31-14-12-19(13-15-31)27(36)37)30-24(33)22(16-18-8-4-3-5-9-18)32-25(34)20-10-6-7-11-21(20)29-28(32)38/h3-11,17,19,22-23H,12-16H2,1-2H3,(H,29,38)(H,30,33)(H,36,37)/t22-,23-/m0/s1
• InChIKey: BLVNOPANDZMQEB-GOTSBHOMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267080
• PubChem CID: 16403704

CALCULATED PROPERTIES

• Acid pKa: 4.3042707
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.1676464
• LogD (pH = 7.4): 0.42826423
• Log P: 3.3881938
• Molar Refractivity: 140.1608 cm^3
• Polarizability: 53.112633 Å^3
• Polar Surface Area: 136.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds