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

• ChemBase ID: 215322
• Molecular Formular: C28H34N4O6
• Molecular Mass: 522.59276
• Monoisotopic Mass: 522.24783483
• 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(C)C)CC(C)C)Cc1ccccc1
• Canonical SMILES: CC(C[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1)C
• InChI: InChI=1S/C28H34N4O6/c1-16(2)14-21(24(33)31-23(17(3)4)27(36)37)29-25(34)22(15-18-10-6-5-7-11-18)32-26(35)19-12-8-9-13-20(19)30-28(32)38/h5-13,16-17,21-23H,14-15H2,1-4H3,(H,29,34)(H,30,38)(H,31,33)(H,36,37)/t21-,22+,23-/m0/s1
• InChIKey: CEDTWGRUDCMCSJ-ZRBLBEILSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271232
• PubChem CID: 16405925

CALCULATED PROPERTIES

• Acid pKa: 3.9846501
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.86804
• LogD (pH = 7.4): 1.2244084
• Log P: 4.392265
• Molar Refractivity: 141.1343 cm^3
• Polarizability: 53.83023 Å^3
• Polar Surface Area: 144.91 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds