methyl 2-amino-3-phenylpropanoate

• ChemBase ID: 116835
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: C(=O)(C(Cc1ccccc1)N)OC
• Canonical SMILES: COC(=O)C(Cc1ccccc1)N
• InChI: InChI=1S/C10H13NO2/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3
• InChIKey: VSDUZFOSJDMAFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-3-phenylpropanoate
• IUPAC Traditional name: methyl 2-amino-3-phenylpropanoate
• Synonyms: methyl phenylalaninate hydrochloride; METHYL 2-AMINO-3-PHENYLPROPANOATE

Database IDs

• CAS Number: 2577-90-4
• MDL Number: MFCD00066113
• PubChem SID: 162101612
• PubChem CID: 75737

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.24576107
• LogD (pH = 7.4): 1.087451
• Log P: 1.2235091
• Molar Refractivity: 49.8854 cm^3
• Polarizability: 19.982523 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.14

Product Information

• Purity: 95+%; 98%
• Salt Data: HCl