Boc-pen(acm)-oh - ≥95% , CAS No.129972-45-8

CAS: 129972-45-8 Cat. No.: B181055 Formula: C₁₃H₂₄N₂O₅S Peso molecolare: 320.4

GRADE & PURITY ≥95%

Synonyms

Boc-S-acetamidomethyl-L-penicillamine | (2R)-3-(acetamidomethylsulfanyl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid | BOC-PEN(ACM)-OH | DTXSID80426769 | AKOS015836587 | AS-73116 | L-Valine, 3-[[(acetylamino)methyl]thio]-N-[(1,1-dimeth

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

Boc-S-acetamidomethyl-L-penicillamine | (2R)-3-(acetamidomethylsulfanyl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid | BOC-PEN(ACM)-OH | DTXSID80426769 | AKOS015836587 | AS-73116 | L-Valine, 3-[[(acetylamino)methyl]thio]-N-[(1,1-dimeth

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥95%

Nomi e identificatori

Sorrisi canonici

CC(=O)NCSC(C)(C)C(C(=O)O)NC(=O)OC(C)(C)C

IUPAC Name

(2R)-3-(acetamidomethylsulfanyl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

InChIKey

SUSPMXBDNAADFK-SECBINFHSA-N

INCHI

1S/C13H24N2O5S/c1-8(16)14-7-21-13(5,6)9(10(17)18)15-11(19)20-12(2,3)4/h9H,7H2,1-6H3,(H,14,16)(H,15,19)(H,17,18)/t9-/m1/s1

Isomeri SMILES

CC(=O)NCSC(C)(C)[C@@H](C(=O)O)NC(=O)OC(C)(C)C

Peso molecolare

320.4

Reaxy-Rn

18620972

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18620972&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Valine and derivatives
• Alternative Parents: Thia fatty acids Methyl-branched fatty acids N,S-acetals Carbamate esters Acetamides Secondary carboxylic acid amides Sulfenyl compounds Monocarboxylic acids and derivatives Dialkylthioethers Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Valine or derivatives - Branched fatty acid - Thia fatty acid - Methyl-branched fatty acid - Fatty acid - Fatty acyl - Carbamic acid ester - N,s-acetal - Acetamide - Carboxamide group - Secondary carboxylic acid amide - Dialkylthioether - Carboxylic acid - Monocarboxylic acid or derivatives - Thioether - Hemithioaminal - Sulfenyl compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Aliphatic acyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as valine and derivatives. These are compounds containing valine or a derivative thereof resulting from reaction of valine 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

Proprietà chimiche e fisiche

• Peso molecolare: 320.410 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 320.141 Da
• Monoisotopic Mass: 320.141 Da
• Topological Polar Surface Area: 130.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 404.000
• 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

Domande frequenti

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 129972-45-8, the molecular formula is C13H24N2O5S, and the molecular weight is 320.4 g/mol. InChIKey SUSPMXBDNAADFK-SECBINFHSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.