methyl 3-amino-4-phenylbutanoate

• ChemBase ID: 285701
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: C(C(=O)OC)C(Cc1ccccc1)N
• Canonical SMILES: COC(=O)CC(Cc1ccccc1)N
• InChI: InChI=1S/C11H15NO2/c1-14-11(13)8-10(12)7-9-5-3-2-4-6-9/h2-6,10H,7-8,12H2,1H3
• InChIKey: JFNXWNUTVYGPMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-4-phenylbutanoate
• IUPAC Traditional name: methyl 3-amino-4-phenylbutanoate
• Synonyms: methyl 3-amino-4-phenylbutanoate

Database IDs

• CAS Number: 129042-93-9
• MDL Number: MFCD11616069
• PubChem SID: 180671232
• PubChem CID: 14154999

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6225255
• LogD (pH = 7.4): -0.38854173
• Log P: 1.3083327
• Molar Refractivity: 54.5097 cm^3
• Polarizability: 21.82529 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.478

Product Information

• Purity: 95%; 98%