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

• ChemBase ID: 232769
• Molecular Formular: C16H26N4O5
• Molecular Mass: 354.40144
• Monoisotopic Mass: 354.19031995
• SMILES: c1(c(n(c(=O)[nH]c1=O)CCCC)N)N(C(=O)CCC(=O)O)CC(C)C
• Canonical SMILES: CCCCn1c(=O)[nH]c(=O)c(c1N)N(C(=O)CCC(=O)O)CC(C)C
• InChI: InChI=1S/C16H26N4O5/c1-4-5-8-19-14(17)13(15(24)18-16(19)25)20(9-10(2)3)11(21)6-7-12(22)23/h10H,4-9,17H2,1-3H3,(H,22,23)(H,18,24,25)
• InChIKey: GGPFYSDUCBLMFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(6-amino-1-butyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)(2-methylpropyl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-[(6-amino-1-butyl-2,4-dioxo-3H-pyrimidin-5-yl)(2-methylpropyl)carbamoyl]propanoic acid
• Synonyms: N-(6-Amino-1-butyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl)-N-isobutyl-succinamic acid

Database IDs

• MDL Number: MFCD05263196
• PubChem SID: 164288679
• PubChem CID: 2113374

CALCULATED PROPERTIES

• Acid pKa: 4.205611
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.8991673
• LogD (pH = 7.4): -2.6206675
• Log P: 0.41876808
• Molar Refractivity: 100.2785 cm^3
• Polarizability: 34.64422 Å^3
• Polar Surface Area: 133.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.84

Product Information

• Purity: 95%