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

• ChemBase ID: 215577
• Molecular Formular: C21H18N4O5
• Molecular Mass: 406.39142
• Monoisotopic Mass: 406.1277197
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](Cc1c[nH]c2c1cccc2)C(=O)NCC(=O)O
• Canonical SMILES: OC(=O)CNC(=O)[C@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H18N4O5/c26-18(27)11-23-19(28)17(9-12-10-22-15-7-3-1-5-13(12)15)25-20(29)14-6-2-4-8-16(14)24-21(25)30/h1-8,10,17,22H,9,11H2,(H,23,28)(H,24,30)(H,26,27)/t17-/m1/s1
• InChIKey: YWBWPEGGIXLBIM-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271487
• PubChem CID: 7068664

CALCULATED PROPERTIES

• Acid pKa: 3.4483387
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.27589408
• LogD (pH = 7.4): -1.0730482
• Log P: 2.3171763
• Molar Refractivity: 107.7603 cm^3
• Polarizability: 41.225903 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