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

• ChemBase ID: 214954
• Molecular Formular: C16H19N3O5
• Molecular Mass: 333.33916
• Monoisotopic Mass: 333.13247072
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CC(=O)N[C@@H](C(=O)O)CC(C)C
• Canonical SMILES: CC(C[C@H](C(=O)O)NC(=O)Cn1c(=O)[nH]c2c(c1=O)cccc2)C
• InChI: InChI=1S/C16H19N3O5/c1-9(2)7-12(15(22)23)17-13(20)8-19-14(21)10-5-3-4-6-11(10)18-16(19)24/h3-6,9,12H,7-8H2,1-2H3,(H,17,20)(H,18,24)(H,22,23)/t12-/m1/s1
• InChIKey: ZXLRQPBJLYHMFE-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270864
• PubChem CID: 7068601

CALCULATED PROPERTIES

• Log P: 1.8161981
• Molar Refractivity: 85.7284 cm^3
• Polarizability: 32.05414 Å^3
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.3993526
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.27199554
• LogD (pH = 7.4): -1.5869236

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds