2-[2-(2,6-diacetamidohexanamido)propanamido]propanoic acid

• ChemBase ID: 104890
• Molecular Formular: C16H28N4O6
• Molecular Mass: 372.41672
• Monoisotopic Mass: 372.20088464
• SMILES: CC(NC(=O)C(C)NC(=O)C(CCCCNC(=O)C)NC(=O)C)C(=O)O
• Canonical SMILES: CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)C)C)CCCCNC(=O)C
• InChI: InChI=1S/C16H28N4O6/c1-9(14(23)19-10(2)16(25)26)18-15(24)13(20-12(4)22)7-5-6-8-17-11(3)21/h9-10,13H,5-8H2,1-4H3,(H,17,21)(H,18,24)(H,19,23)(H,20,22)(H,25,26)
• InChIKey: VIHGYLJIMMKSBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2,6-diacetamidohexanamido)propanamido]propanoic acid
• IUPAC Traditional name: 2-[2-(2,6-diacetamidohexanamido)propanamido]propanoic acid
• Synonyms: Nα,Nε-Diacetyl-Lys-D-Ala-D-Ala; N-α, N-epsilon-DIACETYL-LYS-D-ALA-D-ALA

Database IDs

• CAS Number: 24570-39-6
• MDL Number: MFCD00037235
• PubChem SID: 162093072; 24894333
• PubChem CID: 4363645

CALCULATED PROPERTIES

• Acid pKa: 3.73803
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -3.9080446
• LogD (pH = 7.4): -5.4357214
• Log P: -2.1459568
• Molar Refractivity: 91.2919 cm^3
• Polarizability: 35.745205 Å^3
• Polar Surface Area: 153.7 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

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: -20°C

Product Information

• Compostion: Peptide content, ≥85%

DETAILS

MP Biomedicals - 02157571

Reported to be a substrate for penicillin-sensitive _D -alanine carboxypeptidase.

Sigma Aldrich - D9904

Substrates
Substrate for penicillin-sensitive D-alanine carboxypeptidase.

REFERENCES

• Nguyes-Disteche, M., et al., Biochem. J. , 207 : 109 (1982).