(2S)-2-acetamido(2H3)butanedioic acid

• ChemBase ID: 134950
• Molecular Formular: C6H9NO5
• Molecular Mass: 175.13936
• Monoisotopic Mass: 175.04807239
• SMILES: [C@@H](C(=O)O)(CC(=O)O)NC(=O)C
• Canonical SMILES: OC(=O)C[C@@H](C(=O)O)NC(=O)C
• InChI: InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1
• InChIKey: OTCCIMWXFLJLIA-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-acetamido(^2H₃)butanedioic acid
• IUPAC Traditional name: (2S)-2-acetamido(^2H₃)butanedioic acid
• Synonyms: N-Acetyl-L-aspartic acid-2,3,3-d3

Database IDs

• MDL Number: MFCD01075440
• PubChem SID: 162229225
• PubChem CID: 71309001

CALCULATED PROPERTIES

• Acid pKa: 3.4130406
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.8667765
• LogD (pH = 7.4): -6.860302
• Log P: -1.4016767
• Molar Refractivity: 35.9765 cm^3
• Polarizability: 14.338505 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+3

Safety Information

• German water hazard class: 3

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 178.13 by atom % calculation
• Linear Formula: HO2CCD2CD(NH-COCH3)CO2H

DETAILS

Sigma Aldrich - 616060

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.