2-[2-(6-amino-2-acetamidohexanamido)propanamido]propanoic acid

• ChemBase ID: 133510
• Molecular Formular: C14H26N4O5
• Molecular Mass: 330.38004
• Monoisotopic Mass: 330.19031995
• SMILES: CC(C(=O)NC(C)C(=O)O)NC(=O)C(CCCCN)NC(=O)C
• Canonical SMILES: NCCCCC(C(=O)NC(C(=O)NC(C(=O)O)C)C)NC(=O)C
• InChI: InChI=1S/C14H26N4O5/c1-8(12(20)17-9(2)14(22)23)16-13(21)11(18-10(3)19)6-4-5-7-15/h8-9,11H,4-7,15H2,1-3H3,(H,16,21)(H,17,20)(H,18,19)(H,22,23)
• InChIKey: GMSXMADYKTYBCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(6-amino-2-acetamidohexanamido)propanamido]propanoic acid
• IUPAC Traditional name: 2-[2-(6-amino-2-acetamidohexanamido)propanamido]propanoic acid
• Synonyms: Acetyl-Lys-D-Ala-D-Ala

Database IDs

• CAS Number: 28845-97-8
• MDL Number: MFCD00214242
• PubChem SID: 162227787; 24891159
• PubChem CID: 4646439

CALCULATED PROPERTIES

• Acid pKa: 3.4380174
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -4.2304935
• LogD (pH = 7.4): -4.228063
• Log P: -4.227732
• Molar Refractivity: 81.8481 cm^3
• Polarizability: 32.321476 Å^3
• Polar Surface Area: 150.62 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: ≥95% (HPLC)

DETAILS

Sigma Aldrich - A6950

Substrates
Substrate for carboxypeptidase G and DD from Streptomyces albus.