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

• ChemBase ID: 39528
• Molecular Formular: C20H29ClN2O6
• Molecular Mass: 428.90706
• Monoisotopic Mass: 428.17141434
• SMILES: N(CCCC[C@H](N(C)C(=O)OC(C)(C)C)C(=O)O)C(=O)OCc1ccccc1Cl
• Canonical SMILES: O=C(OCc1ccccc1Cl)NCCCC[C@H](N(C(=O)OC(C)(C)C)C)C(=O)O
• InChI: InChI=1S/C20H29ClN2O6/c1-20(2,3)29-19(27)23(4)16(17(24)25)11-7-8-12-22-18(26)28-13-14-9-5-6-10-15(14)21/h5-6,9-10,16H,7-8,11-13H2,1-4H3,(H,22,26)(H,24,25)/t16-/m0/s1
• InChIKey: YAHFXKKTXOVPLR-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl](methyl)amino}-6-({[(2-chlorophenyl)methoxy]carbonyl}amino)hexanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)(methyl)amino]-6-({[(2-chlorophenyl)methoxy]carbonyl}amino)hexanoic acid
• Synonyms: Boc-Nalpha-methyl-Ne-2-chlorobenzyl-oxycarbonyl-L-lysine

Database IDs

• MDL Number: MFCD04974261
• PubChem SID: 161002835
• PubChem CID: 46737463

CALCULATED PROPERTIES

• Acid pKa: 3.8231957
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0920215
• LogD (pH = 7.4): 0.5202406
• Log P: 3.771817
• Molar Refractivity: 108.064 cm^3
• Polarizability: 42.40733 Å^3
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false