3-amino-3-(3-methoxy-4-propoxyphenyl)propanoic acid

• ChemBase ID: 35169
• Molecular Formular: C13H19NO4
• Molecular Mass: 253.29426
• Monoisotopic Mass: 253.13140809
• SMILES: C(C(=O)O)C(c1cc(c(cc1)OCCC)OC)N
• Canonical SMILES: CCCOc1ccc(cc1OC)C(CC(=O)O)N
• InChI: InChI=1S/C13H19NO4/c1-3-6-18-11-5-4-9(7-12(11)17-2)10(14)8-13(15)16/h4-5,7,10H,3,6,8,14H2,1-2H3,(H,15,16)
• InChIKey: SNUPQGVALNOUFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(3-methoxy-4-propoxyphenyl)propanoic acid
• IUPAC Traditional name: 3-amino-3-(3-methoxy-4-propoxyphenyl)propanoic acid
• Synonyms: 3-Amino-3-(3-methoxy-4-propoxyphenyl)propanoic acid; 3-Amino-3-(3-methoxy-4-propoxyphenyl)-propanoic acid

Database IDs

• MDL Number: MFCD02140243
• PubChem SID: 160998476
• PubChem CID: 3563120

CALCULATED PROPERTIES

• Acid pKa: 3.30325
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8270702
• LogD (pH = 7.4): -0.82651436
• Log P: -0.82552296
• Molar Refractivity: 67.1846 cm^3
• Polarizability: 26.623055 Å^3
• Polar Surface Area: 81.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false