Bucillamine - ≥96% , Antioxidant, CAS No.65002-17-7, Antioxidant

CAS: 65002-17-7 Cat. No.: B337598 분자식: C₇H₁₃NO₃S₂ 분자량: 223.31

GRADE & PURITY ≥96%

Synonyms

Bucilant | bucillamine | N-(2-Mercaptoisobutyryl)-L-cysteine | Thiobutarit | BDBM50406934 | CHEBI:31312 | Q-101254 | Bucilant (TN) | (2R)-3-mercapto-2-[(2-mercapto-2-methyl-1-oxopropyl)amino]propanoic acid | NCGC00182062-02 | AKOS015895462 | DE019; SA96;T

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

Bucillamine is an antirheumatic agent.

Specifications

동의어

Bucilant | bucillamine | N-(2-Mercaptoisobutyryl)-L-cysteine | Thiobutarit | BDBM50406934 | CHEBI:31312 | Q-101254 | Bucilant (TN) | (2R)-3-mercapto-2-[(2-mercapto-2-methyl-1-oxopropyl)amino]propanoic acid | NCGC00182062-02 | AKOS015895462 | DE019; SA96;T

사양 및 순도

≥96%

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작동 메커니즘

Antioxidant

순수함

≥96%

제품 특성

• pKa: pKa: 3.01 (Predicted)
• ALogP: 0.4

이름과 식별자

• Pubchem Sid: 504759779
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759779
• 정식 스마일: CC(C)(C(=O)NC(CS)C(=O)O)S
• IUPAC Name: (2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid
• InChIKey: VUAFHZCUKUDDBC-BYPYZUCNSA-N
• INCHI: 1S/C7H13NO3S2/c1-7(2,13)6(11)8-4(3-12)5(9)10/h4,12-13H,3H2,1-2H3,(H,8,11)(H,9,10)/t4-/m0/s1
• 이성체 SMILES: CC(C)(C(=O)N[C@@H](CS)C(=O)O)S
• RTECS: HA2420000
• 분자량: 223.31
• Reaxy-Rn: 2643663
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2643663&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 분류 Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 N-acyl-alpha amino acids and derivatives
              • Level8 N-acyl-alpha amino acids
                • Level9 N-acyl-L-alpha-amino acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives - N-acyl-alpha amino acids and derivatives - N-acyl-alpha amino acids
• Direct Parent: N-acyl-L-alpha-amino acids
• Alternative Parents: Cysteine and derivatives Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Alkylthiols Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: N-acyl-l-alpha-amino acid - Cysteine or derivatives - Carboxamide group - Secondary carboxylic acid amide - Alkylthiol - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic oxide - Aliphatic acyclic compound
• 설명: This compound belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom.
• 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

관련 대상(인간)

ACE Tclin Angiotensin-converting enzyme (1423 Activities)

Discover Target: ACE

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

관련 대상(비인간)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

작용 메커니즘

화학 및 물리적 특성

• 용해성: Soluble in ethanol, and methanol.
• 굴절률: n20D1.55 (Predicted)
• 끓는점(°C): 438° C (Predicted)
• 녹는점(°C): 119-123° C
• 분자량: 223.300 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 223.034 Da
• Monoisotopic Mass: 223.034 Da
• Topological Polar Surface Area: 68.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 218.000
• 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