N-Boc-(2S,3S)-2-hydroxy-3-amino-5-methylhexanoic acid - ≥95% , CAS No.73397-27-0

CAS: 73397-27-0 Cat. No.: N1063404 Molecular Weight: 261.32 EC Number: 688-957-6 PubChem CID: 2762291

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)CC(C(C(=O)O)O)NC(=O)OC(C)(C)C
• IUPAC Name: (2S,3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
• InChIKey: DJZCWTDKDFJARG-IUCAKERBSA-N
• INCHI: 1S/C12H23NO5/c1-7(2)6-8(9(14)10(15)16)13-11(17)18-12(3,4)5/h7-9,14H,6H2,1-5H3,(H,13,17)(H,15,16)/t8-,9-/m0/s1
• Isomeric SMILES: CC(C)C[C@@H]([C@@H](C(=O)O)O)NC(=O)OC(C)(C)C
• PubChem CID: 2762291
• Molecular Weight: 261.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Medium-chain fatty acids
• Alternative Parents: Hydroxy fatty acids Branched fatty acids Amino fatty acids Monosaccharides Alpha hydroxy acids and derivatives Carbamate esters Secondary alcohols Organic carbonic acids and derivatives Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Medium-chain fatty acid - Amino fatty acid - Branched fatty acid - Hydroxy fatty acid - Alpha-hydroxy acid - Hydroxy acid - Monosaccharide - Carbamic acid ester - Carbonic acid derivative - Secondary alcohol - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Alcohol - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
• 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: 261.310 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 261.158 Da
• Monoisotopic Mass: 261.158 Da
• Topological Polar Surface Area: 95.900 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 295.000
• 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