2-amino(1,2,3,4,5-13C5)pentanedioic acid

• ChemBase ID: 135945
• Molecular Formular: C5H9NO4
• Molecular Mass: 152.09253419
• Monoisotopic Mass: 152.06993196
• SMILES: [13CH2]([13CH2][13C](=O)O)[13CH]([13C](=O)O)N
• Canonical SMILES: O[13C](=O)[13CH2][13CH2][13CH]([13C](=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)/i1+1,2+1,3+1,4+1,5+1
• InChIKey: WHUUTDBJXJRKMK-CVMUNTFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino(1,2,3,4,5-^1^3C₅)pentanedioic acid
• IUPAC Traditional name: 2-amino(1,2,3,4,5-^1^3C₅)pentanedioic acid
• Synonyms: DL-Glutamic acid-13C5; DL-谷氨酸-13C5

Database IDs

• MDL Number: MFCD00144176
• PubChem SID: 162230216
• PubChem CID: 71309505

CALCULATED PROPERTIES

• 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
• Acid pKa: 1.8777773
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.4458017

PROPERTIES

Physical Property

• Melting Point: 185 °C (dec.)(lit.)
• Mass Shift: M+5

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 152.05 by atom % calculation
• Linear Formula: HO213C(13CH2)213CH(NH2)13CO2H

DETAILS

Sigma Aldrich - 604984

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.