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

• ChemBase ID: 215611
• Molecular Formular: C27H32N4O6S2
• Molecular Mass: 572.69618
• Monoisotopic Mass: 572.17632676
• 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)CCSC)Cc1ccccc1
• Canonical SMILES: CSCC[C@@H](C(=O)N[C@@H](C(=O)O)CCSC)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1
• InChI: InChI=1S/C27H32N4O6S2/c1-38-14-12-20(23(32)29-21(26(35)36)13-15-39-2)28-24(33)22(16-17-8-4-3-5-9-17)31-25(34)18-10-6-7-11-19(18)30-27(31)37/h3-11,20-22H,12-16H2,1-2H3,(H,28,33)(H,29,32)(H,30,37)(H,35,36)/t20-,21+,22-/m0/s1
• InChIKey: WYRCEMYEJANPMA-BDTNDASRSA-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]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2R)-2-[(2S)-2-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanamido]-4-(methylsulfanyl)butanamido]-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164271521
• PubChem CID: 16406183

CALCULATED PROPERTIES

• Acid pKa: 3.8659034
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.9149402
• LogD (pH = 7.4): 0.32259387
• Log P: 3.5535164
• Molar Refractivity: 152.6425 cm^3
• Polarizability: 58.12696 Å^3
• Polar Surface Area: 144.91 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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