(2S)-2-(methylamino)-3-phenylpropanoic acid

• ChemBase ID: 69292
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: C(=O)([C@@H](NC)Cc1ccccc1)O
• Canonical SMILES: CN[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)/t9-/m0/s1
• InChIKey: SCIFESDRCALIIM-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(methylamino)-3-phenylpropanoic acid
• IUPAC Traditional name: N-me-phe
• Synonyms: N-Methyl-L-phenylalanine; N-Methylphenylalanine; N-甲基-L-苯丙氨酸

Database IDs

• CAS Number: 2566-30-5
• MDL Number: MFCD00037757
• PubChem SID: 162035019; 24897339
• PubChem CID: 6951135

CALCULATED PROPERTIES

• Acid pKa: 2.1090274
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9613091
• LogD (pH = 7.4): -0.96148413
• Log P: -0.96121764
• Molar Refractivity: 49.8909 cm^3
• Polarizability: 19.727846 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: 95+%