(2S)-2-acetamido(1,2,3,4-13C4)butanedioic acid

• ChemBase ID: 135514
• Molecular Formular: C6H9NO5
• Molecular Mass: 179.10997935
• Monoisotopic Mass: 179.06149175
• SMILES: CC(=O)N[13C@@H]([13CH2][13C](=O)O)[13C](=O)O
• Canonical SMILES: O[13C](=O)[13CH2][13C@@H]([13C](=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/i2+1,4+1,5+1,6+1
• InChIKey: OTCCIMWXFLJLIA-OCZMAYJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-acetamido(1,2,3,4-^1^3C₄)butanedioic acid
• IUPAC Traditional name: (2S)-2-acetamido(1,2,3,4-^1^3C₄)butanedioic acid
• Synonyms: L-Asparaginsäure-1,2,3,4-13C4, N-Acetyl-Derivat; N-Acetyl-L-aspartic acid-1,2,3,4-13C4; N-乙酰基-L-天冬氨酸-1,2,3,4-13C4

Database IDs

• MDL Number: MFCD09842745
• PubChem SID: 162229788
• PubChem CID: 71309287

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+4

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 179.08 by atom % calculation
• Empirical Formula (Hill Notation): 13C4C2H9NO5

DETAILS

Sigma Aldrich - 683647

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.