(2S)-3-(1H-indol-3-yl)-2-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]propanoic acid

• ChemBase ID: 208747
• Molecular Formular: C21H18N4O4
• Molecular Mass: 390.39202
• Monoisotopic Mass: 390.13280508
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)cccc2)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H18N4O4/c26-19(11-25-12-23-17-8-4-2-6-15(17)20(25)27)24-18(21(28)29)9-13-10-22-16-7-3-1-5-14(13)16/h1-8,10,12,18,22H,9,11H2,(H,24,26)(H,28,29)/t18-/m0/s1
• InChIKey: DXRKQKIQLKQUJK-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(1H-indol-3-yl)-2-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]propanoic acid
• IUPAC Traditional name: (2S)-3-(1H-indol-3-yl)-2-[2-(4-oxoquinazolin-3-yl)acetamido]propanoic acid

Database IDs

• PubChem SID: 164264657
• PubChem CID: 1785176

CALCULATED PROPERTIES

• Acid pKa: 3.6236496
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.31845918
• LogD (pH = 7.4): -1.7210965
• Log P: 1.281383
• Molar Refractivity: 106.8836 cm^3
• Polarizability: 40.71087 Å^3
• Polar Surface Area: 114.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds