(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-sulfopropanoic acid

• ChemBase ID: 38856
• Molecular Formular: C8H15NO7S
• Molecular Mass: 269.2722
• Monoisotopic Mass: 269.05692283
• SMILES: [C@H](CS(=O)(=O)O)(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)CS(=O)(=O)O
• InChI: InChI=1S/C8H15NO7S/c1-8(2,3)16-7(12)9-5(6(10)11)4-17(13,14)15/h5H,4H2,1-3H3,(H,9,12)(H,10,11)(H,13,14,15)/t5-/m0/s1
• InChIKey: OBDTYOCDTWYTGV-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-sulfopropanoic acid
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]-3-sulfopropanoic acid
• Synonyms: Boc-L-cysteic acid

Database IDs

• MDL Number: MFCD02682539
• PubChem SID: 161002163
• PubChem CID: 12508765

CALCULATED PROPERTIES

• Acid pKa: -1.0679505
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.982113
• LogD (pH = 7.4): -6.2255764
• Log P: -0.42313117
• Molar Refractivity: 55.308 cm^3
• Polarizability: 22.886705 Å^3
• Polar Surface Area: 130.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false