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methyl (2S)-2-(tert-butoxycarbonylamino)-3-cyano-propanoate - 97%, high purity , CAS No.147091-70-1
Basic Description
Synonyms
147091-70-1 | (S)-Methyl 2-((tert-butoxycarbonyl)amino)-3-cyanopropanoate | methyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-cyanopropanoate | methyl (2S)-2-(tert-butoxycarbonylamino)-3-cyano-propanoate | SCHEMBL1645980 | MFCD11840194 | AKOS025117419 | CS-0
Specifications & Purity
≥97%
Shipped In
Normal
Taxonomic Classification
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
Alpha amino acid esters
Alternative Parents
Fatty acid esters Methyl esters Carbamate esters Nitriles Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aliphatic acyclic compounds
Substituents
Alpha-amino acid ester - Fatty acid ester - Fatty acyl - Methyl ester - Carbamic acid ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Cyanide - Organic oxygen compound - Carbonyl group - Aliphatic acyclic compound
Description
This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
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.
Names and Identifiers
IUPAC Name
methyl (2S)-3-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
INCHI
InChI=1S/C10H16N2O4/c1-10(2,3)16-9(14)12-7(5-6-11)8(13)15-4/h7H,5H2,1-4H3,(H,12,14)/t7-/m0/s1
InChIKey
LXOOXGNHKNWNLH-ZETCQYMHSA-N
Smiles
CC(C)(C)OC(=O)NC(CC#N)C(=O)OC
Isomeric SMILES
CC(C)(C)OC(=O)N[C@@H](CC#N)C(=O)OC
PubChem CID
76850178
Molecular Weight
228.24
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
228.240 g/mol
XLogP3
0.600
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
6
Exact Mass
228.111 Da
Monoisotopic Mass
228.111 Da
Topological Polar Surface Area
88.400 Ų
Heavy Atom Count
16
Formal Charge
0
Complexity
311.000
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
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