2-{[2-(2,6-diacetamidohexanamido)propanoyl]oxy}propanoic acid

• ChemBase ID: 132242
• Molecular Formular: C16H27N3O7
• Molecular Mass: 373.40148
• Monoisotopic Mass: 373.18490022
• SMILES: CC(C(=O)OC(C)C(=O)O)NC(=O)C(CCCCNC(=O)C)NC(=O)C
• Canonical SMILES: CC(=O)NC(C(=O)NC(C(=O)OC(C(=O)O)C)C)CCCCNC(=O)C
• InChI: InChI=1S/C16H27N3O7/c1-9(16(25)26-10(2)15(23)24)18-14(22)13(19-12(4)21)7-5-6-8-17-11(3)20/h9-10,13H,5-8H2,1-4H3,(H,17,20)(H,18,22)(H,19,21)(H,23,24)
• InChIKey: LOEWINUIHJAOMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(2,6-diacetamidohexanamido)propanoyl]oxy}propanoic acid
• IUPAC Traditional name: 2-{[2-(2,6-diacetamidohexanamido)propanoyl]oxy}propanoic acid
• Synonyms: Nα,Nε-Diacetyl-Lys-D-Ala-D-lactic acid

Database IDs

• CAS Number: 65882-12-4
• MDL Number: MFCD00038705
• PubChem SID: 162226519; 24893674
• PubChem CID: 4389916

CALCULATED PROPERTIES

• Acid pKa: 3.6049557
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -3.3074062
• LogD (pH = 7.4): -4.7581196
• Log P: -1.4167962
• Molar Refractivity: 89.3421 cm^3
• Polarizability: 35.333782 Å^3
• Polar Surface Area: 150.9 Å^2
• Rotatable Bonds: 12
• 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 - D2279

Substrates
Substrate for penicillin-sensitive D-alanine carboxypeptidase.