2-(2-aminoacetamido)-3-phenylpropanoic acid

• ChemBase ID: 102492
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: NCC(=O)NC(Cc1ccccc1)C(=O)O
• Canonical SMILES: NCC(=O)NC(C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C11H14N2O3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16)
• InChIKey: JBCLFWXMTIKCCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoacetamido)-3-phenylpropanoic acid
• IUPAC Traditional name: 2-(2-aminoacetamido)-3-phenylpropanoic acid
• Synonyms: GLY-DL-PHE; Glycyl-L-phenylalanine; GLY-PHE; Glycyl-D-Phenylalanine; GLY-D-PHE; Gly-DL-Phe

Database IDs

• CAS Number: 721-66-4; 3321-03-7; 34258-14-5
• EC Number: 211-958-6; 222-027-9
• MDL Number: MFCD00065109
• PubChem SID: 24895098; 162090273
• PubChem CID: 97415

CALCULATED PROPERTIES

• Polarizability: 22.80491 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.7286525
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.294167
• LogD (pH = 7.4): -2.3556962
• Log P: -2.2920675
• Molar Refractivity: 57.9198 cm^3

PROPERTIES

Physical Property

• Melting Point: 264°C

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C11H14N2O3
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

MP Biomedicals - 02101885

Crystalline

MP Biomedicals - 02101886

Crystalline

MP Biomedicals - 02105574

Crystalline