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N-BENZOYL-D-ALANINE , CAS No.17966-60-8
Basic Description
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzoic acids and derivatives
Intermediate Tree Nodes
Benzamides - Hippuric acids and derivatives
Direct Parent
Hippuric acids
Alternative Parents
N-acyl-alpha amino acids Alanine and derivatives Benzoyl derivatives Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Hippuric acid - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Alanine or derivatives - Alpha-amino acid or derivatives - Benzoyl - Secondary carboxylic acid amide - Carboxamide group - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as hippuric acids. These are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine.
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.
Associated Targets(Human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
(2R)-2-benzamidopropanoic acid
INCHI
InChI=1S/C10H11NO3/c1-7(10(13)14)11-9(12)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H,13,14)/t7-/m1/s1
InChIKey
UAQVHNZEONHPQG-SSDOTTSWSA-N
Smiles
CC(C(=O)O)NC(=O)C1=CC=CC=C1
Isomeric SMILES
C[C@H](C(=O)O)NC(=O)C1=CC=CC=C1
Molecular Weight
193.204
Reaxy-Rn
643664
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=643664&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
193.200 g/mol
XLogP3
1.200
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
3
Exact Mass
193.074 Da
Monoisotopic Mass
193.074 Da
Topological Polar Surface Area
66.400 Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
221.000
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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