| Pubchem Sid | 504764444 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504764444 |
| Canonical Smiles | COC(=O)C(CC1=CN=CN1)NC(=O)C2=CC=CC=C2 |
| IUPAC Name | methyl (2S)-2-benzamido-3-(1H-imidazol-5-yl)propanoate |
| InChIKey | POUMRJPRROOAGQ-LBPRGKRZSA-N |
| INCHI | 1S/C14H15N3O3/c1-20-14(19)12(7-11-8-15-9-16-11)17-13(18)10-5-3-2-4-6-10/h2-6,8-9,12H,7H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1 |
| Isomeric SMILES | COC(=O)[C@H](CC1=CN=CN1)NC(=O)C2=CC=CC=C2 |
| Molecular Weight | 273.28 |
| Reaxy-Rn | 4813449 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4813449&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| 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 | Histidine and derivatives |
| Alternative Parents | N-acyl-alpha amino acids and derivatives Hippuric acids and derivatives Alpha amino acid esters Imidazolyl carboxylic acids and derivatives Benzoyl derivatives Fatty acid esters Methyl esters Heteroaromatic compounds Secondary carboxylic acid amides Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Histidine or derivatives - Alpha-amino acid ester - Hippuric acid or derivatives - N-acyl-alpha amino acid or derivatives - Benzamide - Benzoic acid or derivatives - Benzoyl - Imidazolyl carboxylic acid derivative - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Azole - Methyl ester - Imidazole - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxylic acid ester - Carboxamide group - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Azacycle - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as histidine and derivatives. These are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. |
| External Descriptors | Not available |
| Melt Point(°C) | 158-162° C |
|---|---|
| Molecular Weight | 273.290 g/mol |
| XLogP3 | 1.300 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 6 |
| Exact Mass | 273.111 Da |
| Monoisotopic Mass | 273.111 Da |
| Topological Polar Surface Area | 84.100 Ų |
| Heavy Atom Count | 20 |
| Formal Charge | 0 |
| Complexity | 343.000 |
| 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 |
G2203118