Boc-S-3,4-dimethylbenzyl-L-cysteine - ≥97% , CAS No.41117-66-2

CAS: 41117-66-2 Cat. No.: B354957 Peso molecular: 339.45

GRADE & PURITY ≥97%

Synonyms

DTXSID30426870 | (2R)-3-[(3,4-dimethylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid | (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-{[(3,4-dimethylphenyl)methyl]sulfanyl}propanoic acid | AKOS025404258 | MFCD00060743 | SCHEMBL106

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

DTXSID30426870 | (2R)-3-[(3, 4-dimethylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid | (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-{[(3, 4-dimethylphenyl)methyl]sulfanyl}propanoic acid | AKOS025404258 | MFCD00060743 | SCHEMBL106

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488196066
• Sonrisas canónicas: CC1=C(C=C(C=C1)CSCC(C(=O)O)NC(=O)OC(C)(C)C)C
• IUPAC Name: (2R)-3-[(3,4-dimethylphenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• InChIKey: AYUOVKILVZAKFO-AWEZNQCLSA-N
• INCHI: 1S/C17H25NO4S/c1-11-6-7-13(8-12(11)2)9-23-10-14(15(19)20)18-16(21)22-17(3,4)5/h6-8,14H,9-10H2,1-5H3,(H,18,21)(H,19,20)/t14-/m0/s1
• Isómeros SMILES: CC1=C(C=C(C=C1)CSC[C@@H](C(=O)O)NC(=O)OC(C)(C)C)C
• Peso molecular: 339.45
• Reaxy-Rn: 4151760
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4151760&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Cysteine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Cysteine and derivatives
• Alternative Parents: o-Xylenes Carbamate esters Sulfenyl compounds Monocarboxylic acids and derivatives Dialkylthioethers Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cysteine or derivatives - O-xylene - Xylene - Monocyclic benzene moiety - Benzenoid - Carbamic acid ester - Carboxylic acid - Monocarboxylic acid or derivatives - Thioether - Sulfenyl compound - Dialkylthioether - Carbonyl group - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as cysteine and derivatives. These are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Índice de refracción: n20D1.55 (Predicted)
• Rotación específica [α]: α24D-33°±2°, c = 1 in methanol
• Punto de ebullición (°C): 508.74° C at 760 mmHg (Predicted)
• Punto de fusión (°C): 185.52° C (Predicted)
• Peso molecular: 339.500 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 339.15 Da
• Monoisotopic Mass: 339.15 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 408.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1