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Retorphan , CAS No.112573-72-5
Basic Description
Synonyms
Dexecadotril [INN] | AKOS040746757 | (R)-N-(2-((Acetylthio)methyl)-1-oxo-3-phenylpropyl)glycine phenylmethyl ester | (+)-N-((R)-.ALPHA.-(MERCAPTOMETHYL)HYDROCINNAMOYL)GLYCINE, BENZYL ESTER, ACETATE (ESTER) | benzyl 2-[[(2R)-2-(acetylsulfanylmethyl)-3-phen
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
N-acyl-alpha amino acids and derivatives
Alternative Parents
Alpha amino acid esters Benzyloxycarbonyls Fatty amides Thioesters Secondary carboxylic acid amides Carboxylic acid esters Carbothioic S-esters Sulfenyl compounds Monocarboxylic acids and derivatives Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Alpha-amino acid ester - N-acyl-alpha amino acid or derivatives - Benzyloxycarbonyl - Monocyclic benzene moiety - Fatty amide - Fatty acyl - Benzenoid - Carboxamide group - Carboxylic acid ester - Carbothioic s-ester - Secondary carboxylic acid amide - Thiocarboxylic acid ester - Monocarboxylic acid or derivatives - Thiocarboxylic acid or derivatives - Sulfenyl compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organosulfur compound - Organic oxide - Carbonyl group - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
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
benzyl 2-[[(2R)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate
INCHI
InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)/t19-/m0/s1
InChIKey
ODUOJXZPIYUATO-IBGZPJMESA-N
Smiles
CC(=O)SCC(CC1=CC=CC=C1)C(=O)NCC(=O)OCC2=CC=CC=C2
Isomeric SMILES
CC(=O)SC[C@H](CC1=CC=CC=C1)C(=O)NCC(=O)OCC2=CC=CC=C2
PubChem CID
3086546
Molecular Weight
385.48
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
385.500 g/mol
XLogP3
3.300
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
11
Exact Mass
385.135 Da
Monoisotopic Mass
385.135 Da
Topological Polar Surface Area
97.800 Ų
Heavy Atom Count
27
Formal Charge
0
Complexity
485.000
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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