2-[2-(2-aminoacetamido)acetamido]-3-phenylpropanoic acid

• ChemBase ID: 110054
• Molecular Formular: C13H17N3O4
• Molecular Mass: 279.29178
• Monoisotopic Mass: 279.12190604
• SMILES: NCC(=O)NCC(=O)NC(Cc1ccccc1)C(=O)O
• Canonical SMILES: NCC(=O)NCC(=O)NC(C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C13H17N3O4/c14-7-11(17)15-8-12(18)16-10(13(19)20)6-9-4-2-1-3-5-9/h1-5,10H,6-8,14H2,(H,15,17)(H,16,18)(H,19,20)
• InChIKey: KAJAOGBVWCYGHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-aminoacetamido)acetamido]-3-phenylpropanoic acid
• IUPAC Traditional name: 2-[2-(2-aminoacetamido)acetamido]-3-phenylpropanoic acid
• Synonyms: GLYCYLGLYCYL-DL-PHENYLALANINE

Database IDs

• CAS Number: 6234-26-0
• PubChem SID: 162096354
• PubChem CID: 294564

CALCULATED PROPERTIES

• Acid pKa: 3.613517
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -3.397369
• LogD (pH = 7.4): -3.5173225
• Log P: -3.3982232
• Molar Refractivity: 70.7233 cm^3
• Polarizability: 27.740276 Å^3
• Polar Surface Area: 121.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05213543

MP Biomedicals Rare Chemical collection