2-{[(tert-butoxy)carbonyl]amino}-4-methanesulfonylbutanoic acid

• ChemBase ID: 254969
• Molecular Formular: C10H19NO6S
• Molecular Mass: 281.32596
• Monoisotopic Mass: 281.09330833
• SMILES: S(=O)(=O)(CCC(NC(=O)OC(C)(C)C)C(=O)O)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(=O)O)CCS(=O)(=O)C
• InChI: InChI=1S/C10H19NO6S/c1-10(2,3)17-9(14)11-7(8(12)13)5-6-18(4,15)16/h7H,5-6H2,1-4H3,(H,11,14)(H,12,13)
• InChIKey: CPGDRHNBSOQFMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-4-methanesulfonylbutanoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-4-methanesulfonylbutanoic acid
• Synonyms: 2-{[(tert-butoxy)carbonyl]amino}-4-methanesulfonylbutanoic acid

Database IDs

• MDL Number: MFCD09815884
• PubChem SID: 164310879
• PubChem CID: 12802584

CALCULATED PROPERTIES

• Acid pKa: 3.4967506
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.698568
• LogD (pH = 7.4): -4.080123
• Log P: -0.7037696
• Molar Refractivity: 63.9681 cm^3
• Polarizability: 25.955072 Å^3
• Polar Surface Area: 109.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): -0.8

Product Information

• Purity: 95%