(2S)-2-{[(tert-butoxy)carbonyl]amino}-7-(methylamino)heptanoic acid

• ChemBase ID: 298157
• Molecular Formular: C13H26N2O4
• Molecular Mass: 274.35654
• Monoisotopic Mass: 274.18925732
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCCCCNC)C(=O)O
• Canonical SMILES: CNCCCCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H26N2O4/c1-13(2,3)19-12(18)15-10(11(16)17)8-6-5-7-9-14-4/h10,14H,5-9H2,1-4H3,(H,15,18)(H,16,17)/t10-/m0/s1
• InChIKey: WMRCZDQXJBBPPT-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-7-(methylamino)heptanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-7-(methylamino)heptanoic acid
• Synonyms: (S)-2-(Boc-amino)-6-(dimethylamino)hexanoic acid; N(alpha)-tert-Butoxycarbonyl-N(epsilon),N(epsilon)-dimethyl-L-lysine; N(alpha)-Boc-N(epsilon),N(epsilon)-dimethyl-L-lysine; N(alpha)-Boc-N(epsilon),N(epsilon)-二甲基-L-赖氨酸

Database IDs

• CAS Number: 65671-53-6
• MDL Number: MFCD00076965
• PubChem SID: 180683688
• PubChem CID: 73995356

CALCULATED PROPERTIES

• Acid pKa: 3.9890738
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.82374704
• LogD (pH = 7.4): -0.8132429
• Log P: -0.81328344
• Molar Refractivity: 72.0581 cm^3
• Polarizability: 28.655838 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%