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

• ChemBase ID: 214805
• 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)C(CC)C)Cc1ccccc1
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)[C@H](C(CC)C)NC(=O)[C@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1
• InChI: InChI=1S/C28H34N4O6S/c1-4-17(2)23(25(34)29-21(27(36)37)14-15-39-3)31-24(33)22(16-18-10-6-5-7-11-18)32-26(35)19-12-8-9-13-20(19)30-28(32)38/h5-13,17,21-23H,4,14-16H2,1-3H3,(H,29,34)(H,30,38)(H,31,33)(H,36,37)/t17?,21-,22+,23-/m0/s1
• InChIKey: RAFSARHBQPWJQX-GFONPWLDSA-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]-3-methylpentanamido]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanamido]-3-methylpentanamido]-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164270715
• PubChem CID: 16405481

CALCULATED PROPERTIES

• Acid pKa: 3.9450128
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.6718106
• LogD (pH = 7.4): 1.0443475
• Log P: 4.234152
• Molar Refractivity: 149.1504 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