Boc-Cys-OH - for chiral derivatization, ≥98.5% , CAS No.20887-95-0

CAS: 20887-95-0 Cat. No.: B132555 Molecular Weight: 221.27 Beilstein Registry Number: 2450705

GRADE & PURITY for chiral derivatization, ≥98.5%

Synonyms

Boc-L-cysteine|20887-95-0|Boc-Cys-OH|N-Boc-L-Cysteine|(R)-2-((TERT-BUTOXYCARBONYL)AMINO)-3-MERCAPTOPROPANOIC ACID|N-tert-Butyloxycarbonylcysteine|(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoic acid|N-ALPHA-T-BUTYLOXYCARBONYL-L-CYSTEINE

Storage

Room temperature

Shipped In

Normal

Overview

Boc-L-cysteine (Boc-Cys-OH) is a high performance liquid chromatography (HPLC) grade chromatographic solvent
Boc-L-cysteine (Boc-Cys-OH) can may be used as a chromatographic solvent, in an experimental study done to study the biosynthesis of S-(3-hexan-1-ol)-glutathione (3MH-S-glut) and S-(3-hexan-l-ol)-L-cysteine (3MH-S-cys), which act as flavour precursors in wines, in Vitis vinifera grapes exposed to various environmental stress.

Specifications

Synonyms

Boc-L-cysteine | 20887-95-0 | Boc-Cys-OH | N-Boc-L-Cysteine | (R)-2-((TERT-BUTOXYCARBONYL)AMINO)-3-MERCAPTOPROPANOIC ACID | N-tert-Butyloxycarbonylcysteine | (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoic acid | N-ALPHA-T-BUTYLOXYCARBONYL-L-CYSTEINE

Specifications & Purity

for chiral derivatization, ≥98.5%

Storage

Room temperature

Shipped In

Normal

Grade

for chiral derivatization

Purity

≥98.5%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)NC(CS)C(=O)O
• IUPAC Name: (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoic acid
• InChIKey: ATVFTGTXIUDKIZ-YFKPBYRVSA-N
• INCHI: 1S/C8H15NO4S/c1-8(2,3)13-7(12)9-5(4-14)6(10)11/h5,14H,4H2,1-3H3,(H,9,12)(H,10,11)/t5-/m0/s1
• Isomeric SMILES: CC(C)(C)OC(=O)N[C@@H](CS)C(=O)O
• WGK Germany: 3
• Molecular Weight: 221.27
• Beilstein: 2450705
• Reaxy-Rn: 2450705
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2450705&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class 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
• Class: 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: Carbamate esters Organic carbonic acids and derivatives Monocarboxylic acids and derivatives Carboxylic acids Alkylthiols Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Cysteine or derivatives - Carbamic acid ester - Carbonic acid derivative - Alkylthiol - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: 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

Chemical and Physical Properties

• Melt Point(°C): 68 °C
• Molecular Weight: 221.280 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 221.072 Da
• Monoisotopic Mass: 221.072 Da
• Topological Polar Surface Area: 76.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 224.000
• 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