acetyl (2S)-2,6-diaminohexanoate

• ChemBase ID: 797569
• Molecular Formular: C8H16N2O3
• Molecular Mass: 188.22424
• Monoisotopic Mass: 188.11609238
• SMILES: C(=O)(C)OC(=O)[C@H](CCCCN)N
• Canonical SMILES: CC(=O)OC(=O)[C@H](CCCCN)N
• InChI: InChI=1S/C8H16N2O3/c1-6(11)13-8(12)7(10)4-2-3-5-9/h7H,2-5,9-10H2,1H3/t7-/m0/s1
• InChIKey: IYFTXAJVKVRAKM-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: acetyl (2S)-2,6-diaminohexanoate
• IUPAC Traditional name: acetyl (2S)-2,6-diaminohexanoate
• Synonyms: L-Lysine monoacetate

Database IDs

• CAS Number: 57282-49-2

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.682422
• LogD (pH = 7.4): -3.6960416
• Log P: -0.79978573
• Molar Refractivity: 47.2478 cm^3
• Polarizability: 19.389791 Å^3
• Polar Surface Area: 95.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%