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

• ChemBase ID: 208177
• Molecular Formular: C23H22N4O4
• Molecular Mass: 418.44518
• Monoisotopic Mass: 418.1641052
• SMILES: c1(=O)n(cnc2c1cccc2)CCCC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)CCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C23H22N4O4/c28-21(10-5-11-27-14-25-19-9-4-2-7-17(19)22(27)29)26-20(23(30)31)12-15-13-24-18-8-3-1-6-16(15)18/h1-4,6-9,13-14,20,24H,5,10-12H2,(H,26,28)(H,30,31)/t20-/m0/s1
• InChIKey: HGXQVKUTPHBTPA-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264087
• PubChem CID: 1782928

CALCULATED PROPERTIES

• Acid pKa: 3.8907773
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.47653738
• LogD (pH = 7.4): -1.0870453
• Log P: 1.7301079
• Molar Refractivity: 116.338 cm^3
• Polarizability: 44.388115 Å^3
• Polar Surface Area: 114.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds