(2S)-2-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]-3-methylbutanoic acid

• ChemBase ID: 221596
• Molecular Formular: C17H21N3O6
• Molecular Mass: 363.36514
• Monoisotopic Mass: 363.14303541
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C17H21N3O6/c1-9(2)15(17(23)24)19-14(21)7-20-8-18-11-6-13(26-4)12(25-3)5-10(11)16(20)22/h5-6,8-9,15H,7H2,1-4H3,(H,19,21)(H,23,24)/t15-/m0/s1
• InChIKey: PEMORKAGKXKBHM-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetamido]-3-methylbutanoic acid

Database IDs

• PubChem SID: 164277506
• PubChem CID: 29147771

CALCULATED PROPERTIES

• Acid pKa: 3.2605302
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.8513068
• LogD (pH = 7.4): -2.9898527
• Log P: 0.10183743
• Molar Refractivity: 93.1001 cm^3
• Polarizability: 34.785267 Å^3
• Polar Surface Area: 117.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds