(2R)-2-[tert-butoxycarbonyl(methyl)amino]-4,4-dimethyl-pentanoic acid - ≥97% , CAS No.287210-83-7

CAS: 287210-83-7 Cat. No.: D633528 Molecular Weight: 259.34 PubChem CID: 124486083

GRADE & PURITY ≥97%

Synonyms

287210-83-7 | (2R)-2-{[(tert-butoxy)carbonyl](methyl)amino}-4,4-dimethylpentanoic acid | (2R)-4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid | (2r)-2-{[(tert-butoxy)carbonyl](methyl)amino-4,4-dimethylpentanoic acid | AMY3437

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

287210-83-7 | (2R)-2-{[(tert-butoxy)carbonyl](methyl)amino}-4, 4-dimethylpentanoic acid | (2R)-4, 4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid | (2r)-2-{[(tert-butoxy)carbonyl](methyl)amino-4, 4-dimethylpentanoic acid | AMY3437

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)CC(C(=O)O)N(C)C(=O)OC(C)(C)C
• IUPAC Name: (2R)-4,4-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
• InChIKey: IPXPECOIMFVOLR-SECBINFHSA-N
• INCHI: 1S/C13H25NO4/c1-12(2,3)8-9(10(15)16)14(7)11(17)18-13(4,5)6/h9H,8H2,1-7H3,(H,15,16)/t9-/m1/s1
• PubChem CID: 124486083
• Molecular Weight: 259.34

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 Leucine 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: Leucine and derivatives
• Alternative Parents: Branched fatty acids Carbamate esters Organic carbonic acids and derivatives Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Leucine or derivatives - Branched fatty acid - Fatty acyl - Fatty acid - Carbamic acid ester - Carbonic acid derivative - Monocarboxylic acid or derivatives - Carboxylic acid - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as leucine and derivatives. These are compounds containing leucine or a derivative thereof resulting from reaction of leucine 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

• Molecular Weight: 259.339 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 259.178 Da
• Monoisotopic Mass: 259.178 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 312.000
• 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