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

• ChemBase ID: 232694
• Molecular Formular: C15H24N4O5
• Molecular Mass: 340.37486
• Monoisotopic Mass: 340.17466989
• SMILES: c1(c(n(c(=O)[nH]c1=O)CCC)N)N(C(=O)CCC(=O)O)CCCC
• Canonical SMILES: CCCCN(c1c(=O)[nH]c(=O)n(c1N)CCC)C(=O)CCC(=O)O
• InChI: InChI=1S/C15H24N4O5/c1-3-5-9-18(10(20)6-7-11(21)22)12-13(16)19(8-4-2)15(24)17-14(12)23/h3-9,16H2,1-2H3,(H,21,22)(H,17,23,24)
• InChIKey: ISTNBZBQHQUYLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04624241
• PubChem SID: 164288604
• PubChem CID: 2400440

CALCULATED PROPERTIES

• Acid pKa: 4.2056165
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.2641404
• LogD (pH = 7.4): -2.9856393
• Log P: 0.053795245
• Molar Refractivity: 95.8069 cm^3
• Polarizability: 32.82107 Å^3
• Polar Surface Area: 133.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.441

Product Information

• Purity: 95%