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

• ChemBase ID: 211651
• Molecular Formular: C27H32N4O6S
• Molecular Mass: 540.63118
• Monoisotopic Mass: 540.20425576
• 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)CCSC)Cc1ccccc1
• Canonical SMILES: CSCC[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
• InChI: InChI=1S/C27H32N4O6S/c1-16(2)22(26(35)36)30-23(32)20(13-14-38-3)28-24(33)21(15-17-9-5-4-6-10-17)31-25(34)18-11-7-8-12-19(18)29-27(31)37/h4-12,16,20-22H,13-15H2,1-3H3,(H,28,33)(H,29,37)(H,30,32)(H,35,36)/t20-,21-,22-/m0/s1
• InChIKey: AFDUFVPNZWQZMI-FKBYEOEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267561
• PubChem CID: 16403995

CALCULATED PROPERTIES

• Acid pKa: 3.8944545
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.1785417
• LogD (pH = 7.4): 0.5730864
• Log P: 3.7895832
• Molar Refractivity: 144.5494 cm^3
• Polarizability: 55.061817 Å^3
• Polar Surface Area: 144.91 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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