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

• ChemBase ID: 212249
• Molecular Formular: C22H23N3O5S
• Molecular Mass: 441.50012
• Monoisotopic Mass: 441.13584185
• SMILES: n1(c(=O)n(c2c(c1=O)cccc2)C)[C@H](C(=O)N[C@H](C(=O)O)CSC)Cc1ccccc1
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)[C@@H](n1c(=O)c2ccccc2n(c1=O)C)Cc1ccccc1
• InChI: InChI=1S/C22H23N3O5S/c1-24-17-11-7-6-10-15(17)20(27)25(22(24)30)18(12-14-8-4-3-5-9-14)19(26)23-16(13-31-2)21(28)29/h3-11,16,18H,12-13H2,1-2H3,(H,23,26)(H,28,29)/t16-,18-/m0/s1
• InChIKey: RIHUJOWHAWJBEM-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268159
• PubChem CID: 16404344

CALCULATED PROPERTIES

• Acid pKa: 3.4986
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.44378516
• LogD (pH = 7.4): -0.93899804
• Log P: 2.4368057
• Molar Refractivity: 116.6609 cm^3
• Polarizability: 44.632053 Å^3
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds