(2R)-2-[(2S)-2-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]-3-{[(phenylformamido)methyl]sulfanyl}propanoic acid

• ChemBase ID: 215583
• Molecular Formular: C29H28N4O6S
• Molecular Mass: 560.62082
• Monoisotopic Mass: 560.17295564
• SMILES: n1(c(=O)n(c2c(c1=O)cccc2)C)[C@H](C(=O)N[C@H](C(=O)O)CSCNC(=O)c1ccccc1)Cc1ccccc1
• Canonical SMILES: OC(=O)[C@@H](NC(=O)[C@@H](n1c(=O)c2ccccc2n(c1=O)C)Cc1ccccc1)CSCNC(=O)c1ccccc1
• InChI: InChI=1S/C29H28N4O6S/c1-32-23-15-9-8-14-21(23)27(36)33(29(32)39)24(16-19-10-4-2-5-11-19)26(35)31-22(28(37)38)17-40-18-30-25(34)20-12-6-3-7-13-20/h2-15,22,24H,16-18H2,1H3,(H,30,34)(H,31,35)(H,37,38)/t22-,24-/m0/s1
• InChIKey: QQQPIXFVWRWAGU-UPVQGACJSA-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-{[(phenylformamido)methyl]sulfanyl}propanoic acid
• IUPAC Traditional name: (2R)-2-[(2S)-2-(1-methyl-2,4-dioxoquinazolin-3-yl)-3-phenylpropanamido]-3-{[(phenylformamido)methyl]sulfanyl}propanoic acid

Database IDs

• PubChem SID: 164271493
• PubChem CID: 16406158

CALCULATED PROPERTIES

• Acid pKa: 3.3822458
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.8536473
• LogD (pH = 7.4): -0.4491389
• Log P: 2.9582002
• Molar Refractivity: 149.8689 cm^3
• Polarizability: 57.064415 Å^3
• Polar Surface Area: 136.12 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds