Boc-D-Pen(Mob)-OH - ≥98% , CAS No.106306-57-4

CAS: 106306-57-4 Cat. No.: B165699 Fórmula: C₁₈H₂₇NO₅S Peso molecular: 369.48 Beilstein Registry Number: 4238290

GRADE & PURITY ≥98%

Synonyms

Boc-S-4-Methoxybenzyl-D-penicillamine | (S)-2-(tert-butoxycarbonylamino)-3-(4-methoxybenzylthio)-3-methylbutanoic acid | MFCD00076973 | AKOS015908832 | DTXSID10427027 | HY-W141814 | NEUHEEDQLRFEIM-AWEZNQCLSA-N | BOC-BETA,BETA-DIMETHYL-D-CYS(MOB)-OH | Boc-

Storage

Temperatura ambiente

Shipped In

Normal

Specifications

Sinónimos

Boc-S-4-Methoxybenzyl-D-penicillamine | (S)-2-(tert-butoxycarbonylamino)-3-(4-methoxybenzylthio)-3-methylbutanoic acid | MFCD00076973 | AKOS015908832 | DTXSID10427027 | HY-W141814 | NEUHEEDQLRFEIM-AWEZNQCLSA-N | BOC-BETA,BETA-DIMETHYL-D-CYS(MOB)-OH | Boc-

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Temperatura ambiente

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

504764586

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504764586

Sorrisos canónicos

CC(C)(C)OC(=O)NC(C(=O)O)C(C)(C)SCC1=CC=C(C=C1)OC

IUPAC Name

(2S)-3-[(4-methoxyphenyl)methylsulfanyl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

InChIKey

NEUHEEDQLRFEIM-AWEZNQCLSA-N

INCHI

1S/C18H27NO5S/c1-17(2,3)24-16(22)19-14(15(20)21)18(4,5)25-11-12-7-9-13(23-6)10-8-12/h7-10,14H,11H2,1-6H3,(H,19,22)(H,20,21)/t14-/m0/s1

SMILES isoméricas

CC(C)(C)OC(=O)N[C@@H](C(=O)O)C(C)(C)SCC1=CC=C(C=C1)OC

WGK Alemanha

3

Peso molecular

369.48

Beilstein

4238290

Reaxy-Rn

18620978

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18620978&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: Phenoxy compounds Methoxybenzenes Anisoles Thia fatty acids Alkyl aryl ethers 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: Valine or derivatives - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Thia fatty acid - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Carbamic acid ester - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Dialkylthioether - Thioether - Sulfenyl compound - Organonitrogen compound - Organic oxygen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic nitrogen compound - Aromatic homomonocyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 369.500 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 369.161 Da
• Monoisotopic Mass: 369.161 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 453.000
• 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