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

• ChemBase ID: 214779
• Molecular Formular: C28H34N4O6S
• Molecular Mass: 554.65776
• Monoisotopic Mass: 554.21990583
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCSC)CC(C)C)Cc1ccccc1
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1)CC(C)C
• InChI: InChI=1S/C28H34N4O6S/c1-17(2)15-22(24(33)29-21(27(36)37)13-14-39-3)30-25(34)23(16-18-9-5-4-6-10-18)32-26(35)19-11-7-8-12-20(19)31-28(32)38/h4-12,17,21-23H,13-16H2,1-3H3,(H,29,33)(H,30,34)(H,31,38)(H,36,37)/t21-,22-,23+/m0/s1
• InChIKey: YVVVWZQDFLNPLG-RJGXRXQPSA-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]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanamido]-4-methylpentanamido]-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164270689
• PubChem CID: 16405457

CALCULATED PROPERTIES

• Acid pKa: 3.9450128
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.5938568
• LogD (pH = 7.4): 0.96639425
• Log P: 4.156198
• Molar Refractivity: 149.2274 cm^3
• Polarizability: 56.89531 Å^3
• Polar Surface Area: 144.91 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds