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

• ChemBase ID: 210477
• Molecular Formular: C21H21N3O5
• Molecular Mass: 395.40854
• Monoisotopic Mass: 395.14812079
• SMILES: c1(=O)n(cnc2c1cccc2)CCCC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccc(cc1)O)CCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C21H21N3O5/c25-15-9-7-14(8-10-15)12-18(21(28)29)23-19(26)6-3-11-24-13-22-17-5-2-1-4-16(17)20(24)27/h1-2,4-5,7-10,13,18,25H,3,6,11-12H2,(H,23,26)(H,28,29)/t18-/m0/s1
• InChIKey: RVLUCNYBIXPUOI-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266387
• PubChem CID: 1793053

CALCULATED PROPERTIES

• Acid pKa: 3.6600726
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.2130142
• LogD (pH = 7.4): -1.606659
• Log P: 1.2829765
• Molar Refractivity: 107.2324 cm^3
• Polarizability: 39.845333 Å^3
• Polar Surface Area: 119.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds