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

• ChemBase ID: 212692
• Molecular Formular: C28H26N4O6S
• Molecular Mass: 546.59424
• Monoisotopic Mass: 546.15730557
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[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)[nH]c2c(c1=O)cccc2)Cc1ccccc1)CSCNC(=O)c1ccccc1
• InChI: InChI=1S/C28H26N4O6S/c33-24(19-11-5-2-6-12-19)29-17-39-16-22(27(36)37)30-25(34)23(15-18-9-3-1-4-10-18)32-26(35)20-13-7-8-14-21(20)31-28(32)38/h1-14,22-23H,15-17H2,(H,29,33)(H,30,34)(H,31,38)(H,36,37)/t22-,23-/m0/s1
• InChIKey: ISFMJAGAQOJOMI-GOTSBHOMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(2S)-2-(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-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanamido]-3-{[(phenylformamido)methyl]sulfanyl}propanoic acid

Database IDs

• PubChem SID: 164268602
• PubChem CID: 16404602

CALCULATED PROPERTIES

• Acid pKa: 3.3406298
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.5998902
• LogD (pH = 7.4): 0.32691294
• Log P: 3.7441342
• Molar Refractivity: 146.753 cm^3
• Polarizability: 55.231163 Å^3
• Polar Surface Area: 144.91 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds