(2S)-2,6-diaminohexanoic acid; (2S)-2-aminopentanedioic acid

• ChemBase ID: 69446
• Molecular Formular: C11H23N3O6
• Molecular Mass: 293.31682
• Monoisotopic Mass: 293.15868547
• SMILES: C(=O)([C@H](CCCCN)N)O.C(=O)([C@H](CCC(=O)O)N)O
• Canonical SMILES: OC(=O)CC[C@@H](C(=O)O)N.NCCCC[C@@H](C(=O)O)N
• InChI: InChI=1S/C6H14N2O2.C5H9NO4/c7-4-2-1-3-5(8)6(9)10;6-3(5(9)10)1-2-4(7)8/h5H,1-4,7-8H2,(H,9,10);3H,1-2,6H2,(H,7,8)(H,9,10)/t5-;3-/m00/s1
• InChIKey: HOMROMWVNDUGRI-RVZXSAGBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2,6-diaminohexanoic acid; (2S)-2-aminopentanedioic acid
• IUPAC Traditional name: L-glutamic acid; L-lysine
• Synonyms: Lys · Glu; L-Lysine L-glutamate salt; L-Lysine L-glutamate

Database IDs

• CAS Number: 5408-52-6
• EC Number: 226-474-0
• MDL Number: MFCD00038974
• PubChem SID: 162035172
• PubChem CID: 79415

CALCULATED PROPERTIES

• Acid pKa: 2.7382863
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -5.9555907
• LogD (pH = 7.4): -4.978252
• Log P: -3.2145348
• Molar Refractivity: 37.8095 cm^3
• Polarizability: 15.365045 Å^3
• Polar Surface Area: 89.34 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C
• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Storage Temperature: -20°C

Product Information

• Purity: 95+%
• Empirical Formula (Hill Notation): C6H14N2O2 · C5H9NO4

DETAILS

MP Biomedicals - 02155289

Crystalline Glutamic acid salt of L-lysine, not a dipeptide.