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

• ChemBase ID: 102142
• Molecular Formular: C12H16N2O3
• Molecular Mass: 236.26704
• Monoisotopic Mass: 236.11609238
• SMILES: CC(N)C(=O)NC(Cc1ccccc1)C(=O)O
• Canonical SMILES: CC(C(=O)NC(C(=O)O)Cc1ccccc1)N
• InChI: InChI=1S/C12H16N2O3/c1-8(13)11(15)14-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,8,10H,7,13H2,1H3,(H,14,15)(H,16,17)
• InChIKey: OMNVYXHOSHNURL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminopropanamido)-3-phenylpropanoic acid
• IUPAC Traditional name: 2-(2-aminopropanamido)-3-phenylpropanoic acid
• Synonyms: L-Alanyl-L-Phenylalanine; H-Ala-Phe-OH; ALA-PHE; DL-ALANYL-DL-PHENYLALANINE; DL-Ala-DL-Phe

Database IDs

• CAS Number: 1999-45-7; 3061-90-3
• EC Number: 217-885-6
• MDL Number: MFCD00008074
• PubChem SID: 162089269
• PubChem CID: 2080

CALCULATED PROPERTIES

• Acid pKa: 3.7932668
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.7270129
• LogD (pH = 7.4): -1.7596071
• Log P: -1.723381
• Molar Refractivity: 62.4137 cm^3
• Polarizability: 24.63943 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 281-284°C

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

DETAILS

MP Biomedicals - 05208425

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02100325

Crystalline