(2R)-2-(4-hydroxyphenyl)-2-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]acetic acid

• ChemBase ID: 217455
• Molecular Formular: C18H15N3O5
• Molecular Mass: 353.3288
• Monoisotopic Mass: 353.1011706
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N[C@@H](C(=O)O)c1ccc(cc1)O
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)cccc2)N[C@H](c1ccc(cc1)O)C(=O)O
• InChI: InChI=1S/C18H15N3O5/c22-12-7-5-11(6-8-12)16(18(25)26)20-15(23)9-21-10-19-14-4-2-1-3-13(14)17(21)24/h1-8,10,16,22H,9H2,(H,20,23)(H,25,26)/t16-/m1/s1
• InChIKey: JVKBOKFBHFQRTA-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(4-hydroxyphenyl)-2-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]acetic acid
• IUPAC Traditional name: (R)-(4-hydroxyphenyl)[2-(4-oxoquinazolin-3-yl)acetamido]acetic acid

Database IDs

• PubChem SID: 164273365
• PubChem CID: 8016770

CALCULATED PROPERTIES

• Acid pKa: 3.3116994
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.4253924
• LogD (pH = 7.4): -2.5121768
• Log P: 0.4517354
• Molar Refractivity: 93.023 cm^3
• Polarizability: 34.350227 Å^3
• Polar Surface Area: 119.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds