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

• ChemBase ID: 38874
• Molecular Formular: C10H19NO4S
• Molecular Mass: 249.32716
• Monoisotopic Mass: 249.10347909
• SMILES: [C@H](CSCC)(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: CCSC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C10H19NO4S/c1-5-16-6-7(8(12)13)11-9(14)15-10(2,3)4/h7H,5-6H2,1-4H3,(H,11,14)(H,12,13)/t7-/m0/s1
• InChIKey: IBCCMMVPGKVLAX-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(ethylsulfanyl)propanoic acid
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]-3-(ethylsulfanyl)propanoic acid
• Synonyms: N-(tert-butoxycarbonyl)-S-ethyl-L-cysteine; N-Boc-S-ethyl-L-cysteine; Boc-S-ethyl-L-cysteine; N-Boc-S-乙基-L-半胱氨酸

Database IDs

• CAS Number: 16947-82-3
• MDL Number: MFCD00076919
• PubChem SID: 161002181
• PubChem CID: 7018740

CALCULATED PROPERTIES

• Acid pKa: 4.0496783
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.14012855
• LogD (pH = 7.4): -1.5279089
• Log P: 1.6019772
• Molar Refractivity: 62.5454 cm^3
• Polarizability: 24.70517 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A