3-[(6-amino-2,4-dioxo-1-propyl-1,2,3,4-tetrahydropyrimidin-5-yl)(2-methoxyethyl)carbamoyl]propanoic acid

• ChemBase ID: 232762
• Molecular Formular: C14H22N4O6
• Molecular Mass: 342.34768
• Monoisotopic Mass: 342.15393444
• SMILES: c1(c(n(c(=O)[nH]c1=O)CCC)N)N(C(=O)CCC(=O)O)CCOC
• Canonical SMILES: COCCN(c1c(=O)[nH]c(=O)n(c1N)CCC)C(=O)CCC(=O)O
• InChI: InChI=1S/C14H22N4O6/c1-3-6-18-12(15)11(13(22)16-14(18)23)17(7-8-24-2)9(19)4-5-10(20)21/h3-8,15H2,1-2H3,(H,20,21)(H,16,22,23)
• InChIKey: XKPYIHRFCCUGDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(6-amino-2,4-dioxo-1-propyl-1,2,3,4-tetrahydropyrimidin-5-yl)(2-methoxyethyl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-[(6-amino-2,4-dioxo-1-propyl-3H-pyrimidin-5-yl)(2-methoxyethyl)carbamoyl]propanoic acid
• Synonyms: 4-[(6-amino-2,4-dioxo-1-propyl-1,2,3,4-tetrahydropyrimidin-5-yl)(2-methoxyethyl)amino]-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD05262964
• PubChem SID: 164288672
• PubChem CID: 2113064

CALCULATED PROPERTIES

• Acid pKa: 4.055618
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.7795246
• LogD (pH = 7.4): -4.4538937
• Log P: -1.3170793
• Molar Refractivity: 92.9768 cm^3
• Polarizability: 31.756311 Å^3
• Polar Surface Area: 142.27 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.951

Product Information

• Purity: 95%