Methyl (2S,3S)-2-Isocyanato-3-methylvalerate - ≥98% , CAS No.120219-17-2

CAS: 120219-17-2 Cat. No.: M158062 Molecular Weight: 171.2 EC Number: 678-547-5

GRADE & PURITY ≥98%

Synonyms

AKOS015850921 | SCHEMBL4607090 | AKOS006237429 | J-004279 | Pentanoic acid,2-isocyanato-3-methyl-,methyl ester,(2S,3S)- | Methyl (2S,3S)-2-Isocyanato-3-methylvalerate | T71630 | (2S,3S)-2-isocyanato-3-methylvaleric acid, methyl ester | (2S,3S)-2-ISOCYANAT

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS015850921 | SCHEMBL4607090 | AKOS006237429 | J-004279 | Pentanoic acid, 2-isocyanato-3-methyl-, methyl ester, (2S, 3S)- | Methyl (2S, 3S)-2-Isocyanato-3-methylvalerate | T71630 | (2S, 3S)-2-isocyanato-3-methylvaleric acid, methyl ester | (2S, 3S)-2-ISOCYANAT

Specifications & Purity

≥98%

Storage

Protected from light, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488196109
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488196109
• Canonical Smiles: CCC(C)C(C(=O)OC)N=C=O
• IUPAC Name: methyl (2S,3S)-2-isocyanato-3-methylpentanoate
• InChIKey: OLHBZFKROSWSCI-BQBZGAKWSA-N
• INCHI: 1S/C8H13NO3/c1-4-6(2)7(9-5-10)8(11)12-3/h6-7H,4H2,1-3H3/t6-,7-/m0/s1
• Isomeric SMILES: CC[C@H](C)[C@@H](C(=O)OC)N=C=O
• Molecular Weight: 171.2
• Reaxy-Rn: 1943130
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1943130&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 Isoleucine 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: Isoleucine and derivatives
• Alternative Parents: Alpha amino acid esters Fatty acid esters Methyl esters Isocyanates Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Isoleucine or derivatives - Alpha-amino acid ester - Fatty acid ester - Fatty acyl - Methyl ester - Isocyanate - Carboxylic acid ester - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as isoleucine and derivatives. These are compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine 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

• Sensitivity: Light Sensitive
• Flash Point(°C): 69 °C
• Molecular Weight: 171.190 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 171.09 Da
• Monoisotopic Mass: 171.09 Da
• Topological Polar Surface Area: 55.700 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 196.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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