(2S)-6-amino-2-dodecanamidohexanoic acid

• ChemBase ID: 156219
• Molecular Formular: C18H36N2O3
• Molecular Mass: 328.49004
• Monoisotopic Mass: 328.27259302
• SMILES: CCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)O
• Canonical SMILES: CCCCCCCCCCCC(=O)N[C@H](C(=O)O)CCCCN
• InChI: InChI=1S/C18H36N2O3/c1-2-3-4-5-6-7-8-9-10-14-17(21)20-16(18(22)23)13-11-12-15-19/h16H,2-15,19H2,1H3,(H,20,21)(H,22,23)/t16-/m0/s1
• InChIKey: PDQICKRFOKDJCH-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-6-amino-2-dodecanamidohexanoic acid
• IUPAC Traditional name: (2S)-6-amino-2-dodecanamidohexanoic acid
• Synonyms: Nα-Lauroyl-L-lysine

Database IDs

• CAS Number: 59409-41-5
• EC Number: 261-742-0
• MDL Number: MFCD00216730
• Beilstein Number: 2987317
• PubChem SID: 162250357; 24874837
• PubChem CID: 9927445

CALCULATED PROPERTIES

• Acid pKa: 3.9537647
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5372546
• LogD (pH = 7.4): 1.5465767
• Log P: 1.5467683
• Molar Refractivity: 93.2892 cm^3
• Polarizability: 37.1273 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0% (TLC)
• Description: non-ionic
• Linear Formula: CH3(CH2)10CONHCH[(CH2)4NH2]COOH