Boc-N-methyl-gamma-aminobutyric acid - ≥98% , CAS No.94994-39-5

CAS: 94994-39-5 Cat. No.: B355154 Molecular Weight: 217.26 EC Number: 837-904-7

GRADE & PURITY ≥98%

Synonyms

AKOS008126011 | Boc-N-methyl-gamma-aminobutyric acid | 4-[(tert-butoxycarbonyl)(methyl)amino]butanoic acid | 4-(N-BOC-N-METHYL-AMINO)-BUTYRIC ACID | EN300-49664 | 4-(N-t-butyloxycarbonyl-N-methylamino)butanoic acid | 4-[methyl-[(2-methylpropan-2-yl)oxycar

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS008126011 | Boc-N-methyl-gamma-aminobutyric acid | 4-[(tert-butoxycarbonyl)(methyl)amino]butanoic acid | 4-(N-BOC-N-METHYL-AMINO)-BUTYRIC ACID | EN300-49664 | 4-(N-t-butyloxycarbonyl-N-methylamino)butanoic acid | 4-[methyl-[(2-methylpropan-2-yl)oxycar

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488196766
• Canonical Smiles: CC(C)(C)OC(=O)N(C)CCCC(=O)O
• IUPAC Name: 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
• InChIKey: PXAKQDWAISFHCM-UHFFFAOYSA-N
• INCHI: 1S/C10H19NO4/c1-10(2,3)15-9(14)11(4)7-5-6-8(12)13/h5-7H2,1-4H3,(H,12,13)
• Isomeric SMILES: CC(C)(C)OC(=O)N(C)CCCC(=O)O
• Molecular Weight: 217.26
• Reaxy-Rn: 5514206
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5514206&ln=

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: Branched fatty acids
• Alternative Parents: Carbamate esters Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Branched fatty acid - Carbamic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as branched fatty acids. These are fatty acids containing a branched chain.
• 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: 217.260 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 217.131 Da
• Monoisotopic Mass: 217.131 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 232.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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