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

• ChemBase ID: 211542
• Molecular Formular: C23H25N3O5S
• Molecular Mass: 455.5267
• Monoisotopic Mass: 455.15149192
• SMILES: n1(c(=O)n(c2c(c1=O)cccc2)C)[C@H](C(=O)N[C@H](C(=O)O)CCSC)Cc1ccccc1
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)[C@@H](n1c(=O)c2ccccc2n(c1=O)C)Cc1ccccc1
• InChI: InChI=1S/C23H25N3O5S/c1-25-18-11-7-6-10-16(18)21(28)26(23(25)31)19(14-15-8-4-3-5-9-15)20(27)24-17(22(29)30)12-13-32-2/h3-11,17,19H,12-14H2,1-2H3,(H,24,27)(H,29,30)/t17-,19-/m0/s1
• InChIKey: BSUTZRMEUIRFJE-HKUYNNGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-(1-methyl-2,4-dioxoquinazolin-3-yl)-3-phenylpropanamido]-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164267452
• PubChem CID: 16403926

CALCULATED PROPERTIES

• Acid pKa: 3.5610058
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7197195
• LogD (pH = 7.4): -0.7035802
• Log P: 2.652673
• Molar Refractivity: 121.3723 cm^3
• Polarizability: 46.464874 Å^3
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds