6-amino-2-[2-(2-phenylacetamido)acetamido]hexanoic acid

• ChemBase ID: 133090
• Molecular Formular: C16H23N3O4
• Molecular Mass: 321.37152
• Monoisotopic Mass: 321.16885623
• SMILES: c1ccc(cc1)CC(=O)NCC(=O)NC(CCCCN)C(=O)O
• Canonical SMILES: NCCCCC(C(=O)O)NC(=O)CNC(=O)Cc1ccccc1
• InChI: InChI=1S/C16H23N3O4/c17-9-5-4-8-13(16(22)23)19-15(21)11-18-14(20)10-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11,17H2,(H,18,20)(H,19,21)(H,22,23)
• InChIKey: VPCYMTNCRVUYFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-[2-(2-phenylacetamido)acetamido]hexanoic acid
• IUPAC Traditional name: 6-amino-2-[2-(2-phenylacetamido)acetamido]hexanoic acid
• Synonyms: N-Phenylacetyl-Gly-Lys

Database IDs

• CAS Number: 113969-25-8
• MDL Number: MFCD00135803
• PubChem SID: 162227367; 24898815
• PubChem CID: 4096543

CALCULATED PROPERTIES

• Acid pKa: 3.5585637
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.4293833
• LogD (pH = 7.4): -2.4259717
• Log P: -2.4256628
• Molar Refractivity: 84.7787 cm^3
• Polarizability: 33.233738 Å^3
• Polar Surface Area: 121.52 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - P7053

Other Notes
Peptide that is 50 times sweeter than sucrose