2-acetamidopentanedioic acid

• ChemBase ID: 119222
• Molecular Formular: C7H11NO5
• Molecular Mass: 189.16594
• Monoisotopic Mass: 189.06372246
• SMILES: C(=O)(C(NC(=O)C)CCC(=O)O)O
• Canonical SMILES: OC(=O)CCC(C(=O)O)NC(=O)C
• InChI: InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)
• InChIKey: RFMMMVDNIPUKGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamidopentanedioic acid
• IUPAC Traditional name: acetylglutamate
• Synonyms: (S)-2-acetamidopentanedioic acid; N-Acetyl-DL-glutamic acid; 2-Acetamidopentanedioic acid; Acetylglutamic acid; N-Acetylglutamic acid

Database IDs

• CAS Number: 5817-08-3
• EC Number: 227-388-6
• MDL Number: MFCD00063195
• Beilstein Number: 1727473 S
• PubChem SID: 162102838; 24891377
• PubChem CID: 185
• CHEBI ID: 17533
• Chemspider ID: 180
• DrugBank ID: DB04075
• KEGG ID: C00624
• MeSH Name: N-acetylglutamate
• Wikipedia Title: N-Acetylglutamic_acid

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.4320147
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.403821
• LogD (pH = 7.4): -7.5122256
• Log P: -1.1130154
• Molar Refractivity: 40.7315 cm^3
• Polarizability: 16.13147 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 5

PROPERTIES

Physical Property

• Solubility: 36 g L^-1 in water
• Apperance: White cystals
• Melting Point: 191 - 194°C
• Density: 1 g mL^-1

Safety Information

• RTECS: LZ9725000 S
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%
• Description: L*
• Classification: Genuine Natural Compounds