(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 206016
• Molecular Formular: C19H15N3O4
• Molecular Mass: 349.3401
• Monoisotopic Mass: 349.10625598
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@@H](Cc1c[nH]c2c1cccc2)C(=O)O
• Canonical SMILES: OC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H15N3O4/c23-17-13-6-2-4-8-15(13)21-19(26)22(17)16(18(24)25)9-11-10-20-14-7-3-1-5-12(11)14/h1-8,10,16,20H,9H2,(H,21,26)(H,24,25)/t16-/m0/s1
• InChIKey: PFDIFTBMUHRORG-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261926
• PubChem CID: 1806484

CALCULATED PROPERTIES

• Acid pKa: 3.609458
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5362259
• LogD (pH = 7.4): 0.08270476
• Log P: 3.4224596
• Molar Refractivity: 94.9568 cm^3
• Polarizability: 36.3057 Å^3
• Polar Surface Area: 102.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds