(2S)-2-[4-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)butanamido]-3-(4-hydroxyphenyl)propanoic acid

• ChemBase ID: 209683
• Molecular Formular: C21H21N3O6
• Molecular Mass: 411.40794
• Monoisotopic Mass: 411.14303541
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CCCC(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccc(cc1)O)CCCn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C21H21N3O6/c25-14-9-7-13(8-10-14)12-17(20(28)29)22-18(26)6-3-11-24-19(27)15-4-1-2-5-16(15)23-21(24)30/h1-2,4-5,7-10,17,25H,3,6,11-12H2,(H,22,26)(H,23,30)(H,28,29)/t17-/m0/s1
• InChIKey: OWTFPWHQKXEPHT-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265593
• PubChem CID: 1787283

CALCULATED PROPERTIES

• Acid pKa: 3.401023
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.3538682
• LogD (pH = 7.4): -0.9655564
• Log P: 2.440523
• Molar Refractivity: 108.1091 cm^3
• Polarizability: 40.380863 Å^3
• Polar Surface Area: 136.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds