2-(3-carboxy-3-acetamidopropanamido)pentanedioic acid

• ChemBase ID: 132801
• Molecular Formular: C11H16N2O8
• Molecular Mass: 304.25334
• Monoisotopic Mass: 304.09066548
• SMILES: CC(=O)NC(CC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O
• Canonical SMILES: O=C(CC(C(=O)O)NC(=O)C)NC(C(=O)O)CCC(=O)O
• InChI: InChI=1S/C11H16N2O8/c1-5(14)12-7(11(20)21)4-8(15)13-6(10(18)19)2-3-9(16)17/h6-7H,2-4H2,1H3,(H,12,14)(H,13,15)(H,16,17)(H,18,19)(H,20,21)
• InChIKey: GUCKKCMJTSNWCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-carboxy-3-acetamidopropanamido)pentanedioic acid
• IUPAC Traditional name: 2-(3-carboxy-3-acetamidopropanamido)pentanedioic acid
• Synonyms: N-Acetyl-β-Asp-Glu

Database IDs

• CAS Number: 4910-46-7
• MDL Number: MFCD00133559
• PubChem SID: 24891453; 162227078
• PubChem CID: 3278079

CALCULATED PROPERTIES

• Acid pKa: 3.0090344
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -7.893688
• LogD (pH = 7.4): -12.17909
• Log P: -2.2913463
• Molar Refractivity: 64.0643 cm^3
• Polarizability: 25.43706 Å^3
• Polar Surface Area: 170.1 Å^2
• Rotatable Bonds: 9
• 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 - A9436

Amino Acid Sequence
Nac-Asp-Glu