(2S)-2-{[(tert-butoxy)carbonyl]amino}-6-(dimethylamino)hexanoic acid

• ChemBase ID: 38713
• Molecular Formular: C13H26N2O4
• Molecular Mass: 274.35654
• Monoisotopic Mass: 274.18925732
• SMILES: [C@H](CCCCN(C)C)(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: CN(CCCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C13H26N2O4/c1-13(2,3)19-12(18)14-10(11(16)17)8-6-7-9-15(4)5/h10H,6-9H2,1-5H3,(H,14,18)(H,16,17)/t10-/m0/s1
• InChIKey: KPXRFYHPDPDJSY-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-6-(dimethylamino)hexanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-6-(dimethylamino)hexanoic acid
• Synonyms: Boc-Ne,e-dimethyl-L-lysine; Boc-Lys(Me)2-OH

Database IDs

• CAS Number: 65671-53-6
• MDL Number: MFCD00076965
• PubChem SID: 161002020
• PubChem CID: 7018778

CALCULATED PROPERTIES

• Acid pKa: 3.9890523
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1443226
• LogD (pH = 7.4): -1.1350019
• Log P: -1.1343211
• Molar Refractivity: 72.7518 cm^3
• Polarizability: 28.655838 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%