methyl (2S)-2-amino-6-[(2-ethoxy-2-oxoethyl)amino](4,4,5,5-2H4)hexanoate

• ChemBase ID: 168237
• Molecular Formular: C11H22N2O4
• Molecular Mass: 246.30338
• Monoisotopic Mass: 246.15795719
• SMILES: C(NCCCC[C@@H](C(=O)OC)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)CNCCCC[C@@H](C(=O)OC)N
• InChI: InChI=1S/C11H22N2O4/c1-3-17-10(14)8-13-7-5-4-6-9(12)11(15)16-2/h9,13H,3-8,12H2,1-2H3/t9-/m0/s1
• InChIKey: FMMIPXHKHVBJOF-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-amino-6-[(2-ethoxy-2-oxoethyl)amino](4,4,5,5-^2H₄)hexanoate
• IUPAC Traditional name: methyl (2S)-2-amino-6-[(2-ethoxy-2-oxoethyl)amino](4,4,5,5-^2H₄)hexanoate
• Synonyms: N6-(2-Ethoxy-2-oxoethyl)-L-lysine-d4 Methyl Ester; Nε-(Ethoxycarbonylmethyl)-L-lysine-d4 Methyl Ester

Database IDs

• CAS Number: 1331910-52-1
• PubChem SID: 162262369
• PubChem CID: 71316465

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.2521186
• LogD (pH = 7.4): -0.5311245
• Log P: -0.15145223
• Molar Refractivity: 62.9555 cm^3
• Polarizability: 25.612576 Å^3
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ether; Methanol
• Apperance: Yellow Oil

DETAILS

Toronto Research Chemicals - E890507

Labelled Lysine derivative.