3-{4-[(6-aminohexanoyl)oxy]phenyl}propanoic acid

• ChemBase ID: 159902
• Molecular Formular: C15H21NO4
• Molecular Mass: 279.33154
• Monoisotopic Mass: 279.14705816
• SMILES: c1(ccc(cc1)CCC(=O)O)OC(=O)CCCCCN
• Canonical SMILES: NCCCCCC(=O)Oc1ccc(cc1)CCC(=O)O
• InChI: InChI=1S/C15H21NO4/c16-11-3-1-2-4-15(19)20-13-8-5-12(6-9-13)7-10-14(17)18/h5-6,8-9H,1-4,7,10-11,16H2,(H,17,18)
• InChIKey: VAQFOQOMOXWCFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(6-aminohexanoyl)oxy]phenyl}propanoic acid
• IUPAC Traditional name: 3-{4-[(6-aminohexanoyl)oxy]phenyl}propanoic acid
• Synonyms: 4-[(6-Amino-1-oxohexyl)oxy]benzenepropanoic Acid; 3-(4-(6-Aminocaproyloxy)phenyl)propionic Acid

Database IDs

• CAS Number: 760127-60-4
• PubChem SID: 162254037
• PubChem CID: 29971434

CALCULATED PROPERTIES

• Acid pKa: 3.496927
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.11263241
• LogD (pH = 7.4): -0.10975151
• Log P: -0.10943314
• Molar Refractivity: 75.1151 cm^3
• Polarizability: 29.69252 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: White Solid

REFERENCES

• Mouton, C.A., et al.: Archives of Biochemistry and Biophysics, 218, 1, 101 (1982)