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

• ChemBase ID: 38870
• Molecular Formular: C9H16N2O5S
• Molecular Mass: 264.29874
• Monoisotopic Mass: 264.07799262
• SMILES: [C@H](CSC(=O)N)(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: NC(=O)SC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C9H16N2O5S/c1-9(2,3)16-8(15)11-5(6(12)13)4-17-7(10)14/h5H,4H2,1-3H3,(H2,10,14)(H,11,15)(H,12,13)/t5-/m0/s1
• InChIKey: BWJPXXUOWCCOAH-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(carbamoylsulfanyl)propanoic acid
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]-3-(carbamoylsulfanyl)propanoic acid
• Synonyms: Boc-S-carbamoyl-L-cysteine

Database IDs

• MDL Number: MFCD02682529
• PubChem SID: 161002177
• PubChem CID: 46737357

CALCULATED PROPERTIES

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 3.6301663
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.3972484
• LogD (pH = 7.4): -2.8632734
• Log P: 0.46900007
• Molar Refractivity: 61.2411 cm^3
• Polarizability: 24.23741 Å^3
• Polar Surface Area: 118.72 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false