(2R)-2-amino(3,4-13C2)pentanedioic acid

• ChemBase ID: 135570
• Molecular Formular: C5H9NO4
• Molecular Mass: 149.11456968
• Monoisotopic Mass: 149.05986745
• SMILES: [13CH2]([13CH2]C(=O)O)[C@@H](C(=O)O)N
• Canonical SMILES: OC(=O)[13CH2][13CH2][C@@H](C(=O)O)N
• InChI: InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1/i1+1,2+1
• InChIKey: WHUUTDBJXJRKMK-JBAKHTSASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino(3,4-^1^3C₂)pentanedioic acid
• IUPAC Traditional name: (2R)-2-amino(3,4-^1^3C₂)pentanedioic acid
• Synonyms: L-Glutamic acid- 3,4-13C2

Database IDs

• MDL Number: MFCD09842773
• PubChem SID: 162229844
• PubChem CID: 71309316

CALCULATED PROPERTIES

• Acid pKa: 1.8777773
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.4458017
• LogD (pH = 7.4): -6.180975
• Log P: -3.241447
• Molar Refractivity: 31.2877 cm^3
• Polarizability: 12.69048 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 °C
• Mass Shift: M+2

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 149.10 by atom % calculation
• Linear Formula: HO2C13CH213CH2CH(NH2)CO2H

DETAILS

Sigma Aldrich - 691682

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.