3-amino-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoic acid

• ChemBase ID: 35188
• Molecular Formular: C14H21NO4
• Molecular Mass: 267.32084
• Monoisotopic Mass: 267.14705816
• SMILES: C(C(=O)O)C(c1cc(c(OCC(C)C)cc1)OC)N
• Canonical SMILES: COc1cc(ccc1OCC(C)C)C(CC(=O)O)N
• InChI: InChI=1S/C14H21NO4/c1-9(2)8-19-12-5-4-10(6-13(12)18-3)11(15)7-14(16)17/h4-6,9,11H,7-8,15H2,1-3H3,(H,16,17)
• InChIKey: APGHCZOLJGNWBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoic acid
• IUPAC Traditional name: 3-amino-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoic acid
• Synonyms: 3-amino-3-(4-isobutoxy-3-methoxyphenyl)propanoic acid; 3-Amino-3-(4-isobutoxy-3-methoxyphenyl)-propanoic acid

Database IDs

• MDL Number: MFCD12027252
• PubChem SID: 160998495
• PubChem CID: 25219626

CALCULATED PROPERTIES

• Acid pKa: 3.3031187
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4620967
• LogD (pH = 7.4): -0.4615419
• Log P: -0.46055028
• Molar Refractivity: 71.6562 cm^3
• Polarizability: 28.459143 Å^3
• Polar Surface Area: 81.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds