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

• ChemBase ID: 215272
• Molecular Formular: C31H32N4O6S
• Molecular Mass: 588.67398
• Monoisotopic Mass: 588.20425576
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)Cc1ccccc1)CCSC)Cc1ccccc1
• Canonical SMILES: CSCC[C@@H](C(=O)N[C@@H](C(=O)O)Cc1ccccc1)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1
• InChI: InChI=1S/C31H32N4O6S/c1-42-17-16-24(27(36)33-25(30(39)40)18-20-10-4-2-5-11-20)32-28(37)26(19-21-12-6-3-7-13-21)35-29(38)22-14-8-9-15-23(22)34-31(35)41/h2-15,24-26H,16-19H2,1H3,(H,32,37)(H,33,36)(H,34,41)(H,39,40)/t24-,25+,26-/m0/s1
• InChIKey: QSCXVJBYANZUPQ-NXCFDTQHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271182
• PubChem CID: 16405884

CALCULATED PROPERTIES

• Acid pKa: 3.8771966
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.9307318
• LogD (pH = 7.4): 1.3331419
• Log P: 4.5584145
• Molar Refractivity: 160.1728 cm^3
• Polarizability: 60.940372 Å^3
• Polar Surface Area: 144.91 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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