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

• ChemBase ID: 288410
• Molecular Formular: C10H21N3O6
• Molecular Mass: 279.29024
• Monoisotopic Mass: 279.14303541
• SMILES: O=C(O)[C@@H](N)CCCCN.O=C(O)[C@@H](N)CC(=O)O
• Canonical SMILES: OC(=O)C[C@@H](C(=O)O)N.NCCCC[C@@H](C(=O)O)N
• InChI: InChI=1S/C6H14N2O2.C4H7NO4/c7-4-2-1-3-5(8)6(9)10;5-2(4(8)9)1-3(6)7/h5H,1-4,7-8H2,(H,9,10);2H,1,5H2,(H,6,7)(H,8,9)/t5-;2-/m00/s1
• InChIKey: CPYVQXAASIFAMD-KNIFDHDWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2,6-diaminohexanoic acid; (2S)-2-aminobutanedioic acid
• IUPAC Traditional name: L-aspartic acid; L-lysine
• Synonyms: (S)-2,6-Diaminohexanoic acid compound with (S)-2-aminosuccinic acid (1:1)

Database IDs

• CAS Number: 27348-32-9
• MDL Number: MFCD00058085
• PubChem SID: 180673941
• PubChem CID: 23391569

CALCULATED PROPERTIES

• 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: 8
• Lipinski's Rule of Five: true
• Acid pKa: 2.7382863
• H Acceptors: 4

PROPERTIES

Product Information

• Purity: 95+%