(2S)-2-aminopentanedioic acid

• ChemBase ID: 131279
• Molecular Formular: C5H9NO4
• Molecular Mass: 147.12926
• Monoisotopic Mass: 147.05315777
• SMILES: C([C@@H](C(=O)O)N)CC(=O)O
• Canonical SMILES: OC(=O)CC[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
• InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-aminopentanedioic acid
• IUPAC Traditional name: L-glutamic acid
• Synonyms: L-Glutamic acid-[3,4-3H]

Database IDs

• CAS Number: 147732-35-2
• MDL Number: MFCD00210964
• PubChem SID: 162225557
• PubChem CID: 71308417

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

• Apperance: aqueous ethanol solution
• Mass Shift: M+8

Safety Information

• European Hazard Symbols: R; Irritant (Xi)
• UN Number: 2910
• German water hazard class: 3
• Hazard Class: 7
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• RID/ADR: UN 2910 7
• Storage Temperature: 2-8°C

Product Information

• Extent of Labeling: 30-80 Ci/mmol

DETAILS

Sigma Aldrich - G5787

包装
serum bottle
Physical form
Aqueous solution containing 2% ethanol