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

• ChemBase ID: 215638
• Molecular Formular: C30H30N4O6S
• Molecular Mass: 574.6474
• Monoisotopic Mass: 574.1886057
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CSC)Cc1ccccc1)Cc1ccccc1
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C30H30N4O6S/c1-41-18-24(29(38)39)32-26(35)23(16-19-10-4-2-5-11-19)31-27(36)25(17-20-12-6-3-7-13-20)34-28(37)21-14-8-9-15-22(21)33-30(34)40/h2-15,23-25H,16-18H2,1H3,(H,31,36)(H,32,35)(H,33,40)(H,38,39)/t23-,24-,25-/m0/s1
• InChIKey: FTDFZNRHHKQKDE-SDHOMARFSA-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]-3-phenylpropanamido]-3-(methylsulfanyl)propanoic acid
• IUPAC Traditional name: (2R)-2-[(2S)-2-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanamido]-3-phenylpropanamido]-3-(methylsulfanyl)propanoic acid

Database IDs

• PubChem SID: 164271548
• PubChem CID: 16406207

CALCULATED PROPERTIES

• Acid pKa: 3.7822466
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.6232023
• LogD (pH = 7.4): 1.0720505
• Log P: 4.342547
• Molar Refractivity: 155.4614 cm^3
• Polarizability: 59.105312 Å^3
• Polar Surface Area: 144.91 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds