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

• ChemBase ID: 232695
• Molecular Formular: C17H28N4O5
• Molecular Mass: 368.42802
• Monoisotopic Mass: 368.20597002
• SMILES: c1(c(n(c(=O)[nH]c1=O)CCCC)N)N(C(=O)CCC(=O)O)CCCCC
• Canonical SMILES: CCCCCN(c1c(=O)[nH]c(=O)n(c1N)CCCC)C(=O)CCC(=O)O
• InChI: InChI=1S/C17H28N4O5/c1-3-5-7-11-20(12(22)8-9-13(23)24)14-15(18)21(10-6-4-2)17(26)19-16(14)25/h3-11,18H2,1-2H3,(H,23,24)(H,19,25,26)
• InChIKey: BJNLSRLSUCZBSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04624834
• PubChem SID: 164288605
• PubChem CID: 2402625

CALCULATED PROPERTIES

• Polarizability: 36.469296 Å^3
• Polar Surface Area: 133.04 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true
• Acid pKa: 4.120541
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.45661184
• LogD (pH = 7.4): -2.153127
• Log P: 0.94293255
• Molar Refractivity: 105.0089 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.499

Product Information

• Purity: 95%