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

• ChemBase ID: 214998
• Molecular Formular: C22H23N3O5
• Molecular Mass: 409.43512
• Monoisotopic Mass: 409.16377085
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@@H](C(=O)N[C@@H](C(=O)O)C(C)C)Cc1ccccc1
• Canonical SMILES: CC([C@H](C(=O)O)NC(=O)[C@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1)C
• InChI: InChI=1S/C22H23N3O5/c1-13(2)18(21(28)29)24-19(26)17(12-14-8-4-3-5-9-14)25-20(27)15-10-6-7-11-16(15)23-22(25)30/h3-11,13,17-18H,12H2,1-2H3,(H,23,30)(H,24,26)(H,28,29)/t17-,18-/m1/s1
• InChIKey: MYDLBGZFEPQYJJ-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(2R)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]-3-methylbutanoic acid
• IUPAC Traditional name: (2R)-2-[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanamido]-3-methylbutanoic acid

Database IDs

• PubChem SID: 164270908
• PubChem CID: 7068603

CALCULATED PROPERTIES

• Acid pKa: 3.526276
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.7082742
• LogD (pH = 7.4): 0.30725896
• Log P: 3.6746738
• Molar Refractivity: 110.1633 cm^3
• Polarizability: 41.56693 Å^3
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds