(2R)-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-4-methylpentanamido]propanoic acid

• ChemBase ID: 214821
• Molecular Formular: C17H21N3O5
• Molecular Mass: 347.36574
• Monoisotopic Mass: 347.14812079
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@@H](C(=O)O)C)CC(C)C
• Canonical SMILES: CC(C[C@H](n1c(=O)[nH]c2c(c1=O)cccc2)C(=O)N[C@@H](C(=O)O)C)C
• InChI: InChI=1S/C17H21N3O5/c1-9(2)8-13(14(21)18-10(3)16(23)24)20-15(22)11-6-4-5-7-12(11)19-17(20)25/h4-7,9-10,13H,8H2,1-3H3,(H,18,21)(H,19,25)(H,23,24)/t10-,13+/m1/s1
• InChIKey: WQZIGJIAACAXRE-MFKMUULPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270731
• PubChem CID: 1792328

CALCULATED PROPERTIES

• Acid pKa: 3.4732473
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.36758256
• LogD (pH = 7.4): -0.99828535
• Log P: 2.3849623
• Molar Refractivity: 90.2223 cm^3
• Polarizability: 33.879047 Å^3
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds