3-amino-3-(4-ethoxynaphthalen-1-yl)propanoic acid

• ChemBase ID: 119406
• Molecular Formular: C15H17NO3
• Molecular Mass: 259.30038
• Monoisotopic Mass: 259.12084341
• SMILES: c1(c2c(c(cc1)OCC)cccc2)C(CC(=O)O)N
• Canonical SMILES: CCOc1ccc(c2c1cccc2)C(CC(=O)O)N
• InChI: InChI=1S/C15H17NO3/c1-2-19-14-8-7-11(13(16)9-15(17)18)10-5-3-4-6-12(10)14/h3-8,13H,2,9,16H2,1H3,(H,17,18)
• InChIKey: RAUZHNFVXCYZRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(4-ethoxynaphthalen-1-yl)propanoic acid
• IUPAC Traditional name: 3-amino-3-(4-ethoxynaphthalen-1-yl)propanoic acid
• Synonyms: 3-amino-3-(4-ethoxy-1-naphthyl)propanoic acid; 3-amino-3-(4-ethoxynaphthalen-1-yl)propanoic acid

Database IDs

• CAS Number: 612047-63-9
• MDL Number: MFCD03001189
• PubChem SID: 162107968
• PubChem CID: 3621501

CALCULATED PROPERTIES

• Acid pKa: 3.7824967
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.20694749
• LogD (pH = 7.4): -0.20116
• Log P: -0.20070618
• Molar Refractivity: 72.6476 cm^3
• Polarizability: 29.758432 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds