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

• ChemBase ID: 214758
• Molecular Formular: C15H17N3O5
• Molecular Mass: 319.31258
• Monoisotopic Mass: 319.11682066
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CC(=O)N[C@@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(Cn1c(=O)[nH]c2c(c1=O)cccc2)N[C@@H](C(=O)O)C(C)C
• InChI: InChI=1S/C15H17N3O5/c1-8(2)12(14(21)22)17-11(19)7-18-13(20)9-5-3-4-6-10(9)16-15(18)23/h3-6,8,12H,7H2,1-2H3,(H,16,23)(H,17,19)(H,21,22)/t12-/m1/s1
• InChIKey: ZNMIXAAOVBPWSK-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270668
• PubChem CID: 7068579

CALCULATED PROPERTIES

• Acid pKa: 3.3194947
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.71475637
• LogD (pH = 7.4): -1.9723579
• Log P: 1.4495832
• Molar Refractivity: 81.0504 cm^3
• Polarizability: 30.231298 Å^3
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds