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

• ChemBase ID: 214968
• Molecular Formular: C24H24N4O5
• Molecular Mass: 448.47116
• Monoisotopic Mass: 448.17466989
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@@H](C(=O)N[C@@H](C(=O)O)C(C)C)Cc1c[nH]c2c1cccc2
• Canonical SMILES: CC([C@H](C(=O)O)NC(=O)[C@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C24H24N4O5/c1-13(2)20(23(31)32)27-21(29)19(11-14-12-25-17-9-5-3-7-15(14)17)28-22(30)16-8-4-6-10-18(16)26-24(28)33/h3-10,12-13,19-20,25H,11H2,1-2H3,(H,26,33)(H,27,29)(H,31,32)/t19-,20-/m1/s1
• InChIKey: XMYXETUGOQCYNJ-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270878
• PubChem CID: 16405627

CALCULATED PROPERTIES

• Acid pKa: 3.5588682
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.8384221
• LogD (pH = 7.4): 0.41643667
• Log P: 3.7734358
• Molar Refractivity: 121.2498 cm^3
• Polarizability: 46.733356 Å^3
• Polar Surface Area: 131.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds