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

• ChemBase ID: 215015
• Molecular Formular: C31H32N4O6
• Molecular Mass: 556.60898
• Monoisotopic Mass: 556.23218476
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)C(C)C)Cc1ccccc1)Cc1ccccc1
• Canonical SMILES: O=C([C@@H](NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1)Cc1ccccc1)N[C@@H](C(=O)O)C(C)C
• InChI: InChI=1S/C31H32N4O6/c1-19(2)26(30(39)40)34-27(36)24(17-20-11-5-3-6-12-20)32-28(37)25(18-21-13-7-4-8-14-21)35-29(38)22-15-9-10-16-23(22)33-31(35)41/h3-16,19,24-26H,17-18H2,1-2H3,(H,32,37)(H,33,41)(H,34,36)(H,39,40)/t24-,25-,26+/m0/s1
• InChIKey: QXJHKOPEADJZIO-KKUQBAQOSA-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-methylbutanoic acid
• IUPAC Traditional name: (2R)-2-[(2S)-2-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanamido]-3-phenylpropanamido]-3-methylbutanoic acid

Database IDs

• PubChem SID: 164270925
• PubChem CID: 16405666

CALCULATED PROPERTIES

• Acid pKa: 3.873406
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 3.1631424
• LogD (pH = 7.4): 1.5673038
• Log P: 4.7944813
• Molar Refractivity: 152.0797 cm^3
• Polarizability: 57.875763 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