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

• ChemBase ID: 290340
• Molecular Formular: C13H24N2O5
• Molecular Mass: 288.34006
• Monoisotopic Mass: 288.16852188
• SMILES: O=C(O)[C@@H](NC(=O)C)CCCCNC(=O)OC(C)(C)C
• Canonical SMILES: CC(=O)N[C@H](C(=O)O)CCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H24N2O5/c1-9(16)15-10(11(17)18)7-5-6-8-14-12(19)20-13(2,3)4/h10H,5-8H2,1-4H3,(H,14,19)(H,15,16)(H,17,18)/t10-/m0/s1
• InChIKey: NZAMQYCOJSWUAO-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-6-{[(tert-butoxy)carbonyl]amino}-2-acetamidohexanoic acid
• IUPAC Traditional name: (2S)-6-[(tert-butoxycarbonyl)amino]-2-acetamidohexanoic acid
• Synonyms: (S)-2-Acetamido-6-((tert-butoxycarbonyl)amino)hexanoic acid

Database IDs

• CAS Number: 23500-04-1
• PubChem SID: 180675871
• PubChem CID: 7019610

CALCULATED PROPERTIES

• Acid pKa: 3.6616542
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2355164
• LogD (pH = 7.4): -2.7201858
• Log P: 0.60033196
• Molar Refractivity: 72.1263 cm^3
• Polarizability: 28.412588 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%