Boc-Pen(Mob)-OH - ≥98% , CAS No.120944-75-4

CAS: 120944-75-4 Cat. No.: B166517 Formule: C₁₈H₂₇NO₅S Poids moléculaire: 369.48 Beilstein Registry Number: 4238290

GRADE & PURITY ≥98%

Synonyms

Boc-Pen(Mob)-OH | (2R)-3-[(4-methoxyphenyl)methylsulfanyl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid | (R)-2-((tert-Butoxycarbonyl)amino)-3-((4-methoxybenzyl)thio)-3-methylbutanoic acid | MS-25937 | C18H27NO5S | Boc-Pen(Mob)-OH, >=98

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

Boc-Pen(Mob)-OH | (2R)-3-[(4-methoxyphenyl)methylsulfanyl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid | (R)-2-((tert-Butoxycarbonyl)amino)-3-((4-methoxybenzyl)thio)-3-methylbutanoic acid | MS-25937 | C18H27NO5S | Boc-Pen(Mob)-OH, >=98

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

Sourires canoniques

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

IUPAC Name

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

InChIKey

NEUHEEDQLRFEIM-CQSZACIVSA-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-/m1/s1

Isomères SMILES

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

WGK Allemagne

3

Poids moléculaire

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
• Description: 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

Propriétés chimiques et physiques

• Poids moléculaire: 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