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

• ChemBase ID: 215335
• 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)CCSC)Cc1ccccc1)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)Cc1ccccc1
• InChI: InChI=1S/C31H32N4O6S/c1-42-17-16-24(30(39)40)32-27(36)25(18-20-10-4-2-5-11-20)33-28(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,32,36)(H,33,37)(H,34,41)(H,39,40)/t24-,25-,26+/m0/s1
• InChIKey: SYKVTZBNPJLAGC-KKUQBAQOSA-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-phenylpropanamido]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanamido]-3-phenylpropanamido]-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164271245
• PubChem CID: 16405938

CALCULATED PROPERTIES

• Acid pKa: 3.8408964
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.8957064
• LogD (pH = 7.4): 1.3152417
• Log P: 4.5584145
• Molar Refractivity: 160.1728 cm^3
• Polarizability: 60.94038 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