3-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)formamido]-3-phenylpropanoic acid

• ChemBase ID: 545217
• Molecular Formular: C14H13N3O5
• Molecular Mass: 303.27012
• Monoisotopic Mass: 303.08552053
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)NC(CC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CC(c1ccccc1)NC(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C14H13N3O5/c18-11(19)6-10(8-4-2-1-3-5-8)16-12(20)9-7-15-14(22)17-13(9)21/h1-5,7,10H,6H2,(H,16,20)(H,18,19)(H2,15,17,21,22)
• InChIKey: QYEKMOVVKHPUTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)formamido]-3-phenylpropanoic acid
• IUPAC Traditional name: 3-[(2,4-dioxo-1,3-dihydropyrimidin-5-yl)formamido]-3-phenylpropanoic acid
• Synonyms: 3-{[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)carbonyl]amino}-3-phenylpropanoic acid

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 73.8293 cm^3
• Polarizability: 28.372337 Å^3
• Polar Surface Area: 124.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 4.060657
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.8035579
• LogD (pH = 7.4): -3.4866102
• Log P: -0.35207823

供应商提供(Chembridge)

• Polar Surface Area: 132.12 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 4
• Log P: -0.11
• LOG S: -2.63