(2R)-2-[2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)acetamido]-2-(4-hydroxyphenyl)acetic acid

• ChemBase ID: 217679
• Molecular Formular: C18H15N3O6
• Molecular Mass: 369.3282
• Monoisotopic Mass: 369.09608522
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CC(=O)N[C@@H](C(=O)O)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)[C@H](C(=O)O)NC(=O)Cn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C18H15N3O6/c22-11-7-5-10(6-8-11)15(17(25)26)20-14(23)9-21-16(24)12-3-1-2-4-13(12)19-18(21)27/h1-8,15,22H,9H2,(H,19,27)(H,20,23)(H,25,26)/t15-/m1/s1
• InChIKey: JZYPCYHRVNFKDS-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)acetamido]-2-(4-hydroxyphenyl)acetic acid
• IUPAC Traditional name: (R)-[2-(2,4-dioxo-1H-quinazolin-3-yl)acetamido](4-hydroxyphenyl)acetic acid

Database IDs

• PubChem SID: 164273589
• PubChem CID: 16407677

CALCULATED PROPERTIES

• Acid pKa: 3.0565622
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.78461725
• LogD (pH = 7.4): -1.844853
• Log P: 1.6261878
• Molar Refractivity: 93.8997 cm^3
• Polarizability: 34.898598 Å^3
• Polar Surface Area: 136.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds