3-(2-amino-3-phenylpropanamido)propanoic acid

• ChemBase ID: 102689
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: NC(Cc1ccccc1)C(=O)NCCC(=O)O
• Canonical SMILES: NC(C(=O)NCCC(=O)O)Cc1ccccc1
• InChI: InChI=1S/C12H16N2O3/c13-10(8-9-4-2-1-3-5-9)12(17)14-7-6-11(15)16/h1-5,10H,6-8,13H2,(H,14,17)(H,15,16)
• InChIKey: DJOQXEVNENIIIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-3-phenylpropanamido)propanoic acid
• IUPAC Traditional name: 3-(2-amino-3-phenylpropanamido)propanoic acid
• Synonyms: PHE-β-ALA

Database IDs

• CAS Number: 54745-27-6
• PubChem SID: 162089367
• PubChem CID: 9878028

CALCULATED PROPERTIES

• Acid pKa: 4.0690913
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.0586302
• LogD (pH = 7.4): -2.1341977
• Log P: -2.0524354
• Molar Refractivity: 62.6192 cm^3
• Polarizability: 24.639439 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C