2-(2-aminoacetamido)-3-phenylpropanamide; acetic acid

• ChemBase ID: 102487
• Molecular Formular: C13H19N3O4
• Molecular Mass: 281.30766
• Monoisotopic Mass: 281.1375561
• SMILES: CC(=O)O.NCC(=O)NC(Cc1ccccc1)C(=O)N
• Canonical SMILES: CC(=O)O.NCC(=O)NC(C(=O)N)Cc1ccccc1
• InChI: InChI=1S/C11H15N3O2.C2H4O2/c12-7-10(15)14-9(11(13)16)6-8-4-2-1-3-5-8;1-2(3)4/h1-5,9H,6-7,12H2,(H2,13,16)(H,14,15);1H3,(H,3,4)
• InChIKey: UFYWNVUEIJKEMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoacetamido)-3-phenylpropanamide; acetic acid
• IUPAC Traditional name: 2-(2-aminoacetamido)-3-phenylpropanamide; acetic acid
• Synonyms: Gly-Phe amide acetate; GLYCYL-L-PHENYL-ALANINAMIDE ACETATE

Database IDs

• CAS Number: 13467-26-0
• PubChem SID: 162089823
• PubChem CID: 259590

CALCULATED PROPERTIES

• Acid pKa: 12.628029
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.0953279
• LogD (pH = 7.4): -1.4070617
• Log P: -0.8346108
• Molar Refractivity: 59.742 cm^3
• Polarizability: 23.485165 Å^3
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 02101873

Cathepsin C Assay
Crystalline