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

• ChemBase ID: 132600
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)CCN
• Canonical SMILES: NCCC(=O)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C12H16N2O3/c13-7-6-11(15)14-10(12(16)17)8-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,14,15)(H,16,17)/t10-/m0/s1
• InChIKey: FLJLAJANCPPHDW-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(3-aminopropanamido)-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-(3-aminopropanamido)-3-phenylpropanoic acid
• Synonyms: β-Ala-Phe

Database IDs

• CAS Number: 17136-28-6
• MDL Number: MFCD00069948
• PubChem SID: 24890543; 162226877
• PubChem CID: 6426945

CALCULATED PROPERTIES

• Acid pKa: 3.7941897
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.0599866
• LogD (pH = 7.4): -2.0606337
• Log P: -2.0554144
• Molar Refractivity: 62.6192 cm^3
• Polarizability: 24.63943 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C