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(S)-2-(3-((tert-Butoxycarbonyl)amino)-2-oxopyrrolidin-1-yl)acetic acid - ≥97%, high purity , CAS No.79839-26-2
Basic Description
Specifications & Purity
≥97%
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
Direct Parent
Alpha amino acids and derivatives
Alternative Parents
Pyrrolidine-2-ones N-alkylpyrrolidines Tertiary carboxylic acid amides Carbamate esters Lactams Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aliphatic heteromonocyclic compounds
Substituents
Alpha-amino acid or derivatives - Pyrrolidone - 2-pyrrolidone - N-alkylpyrrolidine - Pyrrolidine - Tertiary carboxylic acid amide - Carbamic acid ester - Carboxamide group - Lactam - Monocarboxylic acid or derivatives - Carboxylic acid - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Aliphatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
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
2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]acetic acid
INCHI
InChI=1S/C11H18N2O5/c1-11(2,3)18-10(17)12-7-4-5-13(9(7)16)6-8(14)15/h7H,4-6H2,1-3H3,(H,12,17)(H,14,15)/t7-/m0/s1
InChIKey
UYBMLDXQOFMMED-ZETCQYMHSA-N
Smiles
CC(C)(C)OC(=O)NC1CCN(C1=O)CC(=O)O
Isomeric SMILES
CC(C)(C)OC(=O)N[C@H]1CCN(C1=O)CC(=O)O
Alternate CAS
79839-26-2
PubChem CID
10682618
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
258.269 g/mol
XLogP3
0.200
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
5
Exact Mass
258.122 Da
Monoisotopic Mass
258.122 Da
Topological Polar Surface Area
95.900 Ų
Heavy Atom Count
18
Formal Charge
0
Complexity
361.000
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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