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

• ChemBase ID: 136189
• Molecular Formular: C5H9NO4
• Molecular Mass: 153.08594309
• Monoisotopic Mass: 153.06696686
• SMILES: [13CH2]([13CH2][13C](=O)O)[13C@@H]([13C](=O)O)[15NH2]
• Canonical SMILES: O[13C](=O)[13CH2][13CH2][13C@@H]([13C](=O)O)[15NH2]
• 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+1,3+1,4+1,5+1,6+1
• InChIKey: WHUUTDBJXJRKMK-UFLWJPECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino(1,2,3,4,5-^1^3C₅)pentanedioic acid
• IUPAC Traditional name: (2S)-2-amino(1,2,3,4,5-^1^3C₅)pentanedioic acid
• Synonyms: L-Glutamic acid-13C5,15N,d9; L-Glutamic acid-13C5,15N; L-谷氨酸-13C5,15N,d9

Database IDs

• MDL Number: MFCD08702935; MFCD00144596
• PubChem SID: 162230460; 24881981
• PubChem CID: 16217561

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 (dec.)(lit.)
• Optical Rotation: [α]25/D +31.0°, c = 2 in 5 M HCl
• Mass Shift: M+15; M+6

Safety Information

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

Product Information

• Purity: 95% (CP)
• Isotopic Purity: 98 atom % 13C; 98 atom % 15N; 98 atom % D; 99 atom % 13C
• Mol. Weight: mol wt 153.02 by atom % calculation; mol wt 161.89 by atom % calculation
• Linear Formula: DO213C(13CD2)213CD(15ND2)13CO2D; HO213C(13CH2)213CH(15NH2)13CO2H

DETAILS

Sigma Aldrich - 644560

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.

Sigma Aldrich - 607851

Packaging
1 g in glass bottle
250 mg in glass bottle
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.