(2S)-2-aminopentanedioic acid

• ChemBase ID: 135649
• Molecular Formular: C5H9NO4
• Molecular Mass: 148.1226689
• Monoisotopic Mass: 148.05019267
• SMILES: C(CC(=O)O)[C@@H](C(=O)O)[15NH2]
• Canonical SMILES: OC(=O)CC[C@@H](C(=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/i6+1
• InChIKey: WHUUTDBJXJRKMK-OGWWSMAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-aminopentanedioic acid
• IUPAC Traditional name: L-glutamic acid
• Synonyms: L-Glutamic acid-15N,2,3,3,4,4-d5; L-Glutamic acid-15N,d9; L-Glutamic acid-15N; L-谷氨酸-15N,2,3,3,4,4-d5; L-谷氨酸-15N,d9

Database IDs

• CAS Number: 21160-87-2
• MDL Number: MFCD00055786; MFCD08702931
• PubChem SID: 162229922; 24860033
• PubChem CID: 10942598

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.)); 205 °C (dec.)(lit.)
• Optical Rotation: [α]25/D +31.0°, c = 2 in 5 M HCl
• Mass Shift: M+1; M+10

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: 97 atom % D; 98 atom % 15N; 98 atom % D
• Mol. Weight: mol wt 148.11 by atom % calculation; mol wt 152.98 by atom % calculation; mol wt 157.08 by atom % calculation
• Linear Formula: DO2C(CD2)2CD(15ND2)CO2D; HO2C(CH2)2CH(15NH)CO2H; HO2CCD2CD2CD(NH2)CO2H

DETAILS

Sigma Aldrich - 643874

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 - 656771

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 - 332143

Packaging
100, 500 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.