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

• ChemBase ID: 215419
• Molecular Formular: C21H18N4O5
• Molecular Mass: 406.39142
• Monoisotopic Mass: 406.1277197
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CC(=O)N[C@@H](C(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(Cn1c(=O)[nH]c2c(c1=O)cccc2)N[C@@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H18N4O5/c26-18(11-25-19(27)14-6-2-4-8-16(14)24-21(25)30)23-17(20(28)29)9-12-10-22-15-7-3-1-5-13(12)15/h1-8,10,17,22H,9,11H2,(H,23,26)(H,24,30)(H,28,29)/t17-/m1/s1
• InChIKey: QRHYOFQTGSODAK-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271329
• PubChem CID: 7068652

CALCULATED PROPERTIES

• Acid pKa: 3.508112
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.33330137
• LogD (pH = 7.4): -1.0558132
• Log P: 2.3171763
• Molar Refractivity: 107.7603 cm^3
• Polarizability: 41.22594 Å^3
• Polar Surface Area: 131.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds