| Canonical Smiles | CC(C)(C)OC(=O)NC(CC1=CN(C=N1)CC2=CC=CC=C2)C(=O)O |
|---|---|
| IUPAC Name | (2R)-3-(1-benzylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid |
| InChIKey | OUHPNBGKEMHUCQ-OAHLLOKOSA-N |
| INCHI | 1S/C18H23N3O4/c1-18(2,3)25-17(24)20-15(16(22)23)9-14-11-21(12-19-14)10-13-7-5-4-6-8-13/h4-8,11-12,15H,9-10H2,1-3H3,(H,20,24)(H,22,23)/t15-/m1/s1 |
| Isomeric SMILES | CC(C)(C)OC(=O)N[C@H](CC1=CN(C=N1)CC2=CC=CC=C2)C(=O)O |
| Molecular Weight | 345.4 |
| Reaxy-Rn | 4009512 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4009512&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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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 | Imidazolyl carboxylic acids and derivatives N-substituted imidazoles Benzene and substituted derivatives Heteroaromatic compounds Carbamate esters Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Histidine or derivatives - Imidazolyl carboxylic acid derivative - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Azole - Imidazole - Carbamic acid ester - Heteroaromatic compound - Monocarboxylic acid or derivatives - Carboxylic acid - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - 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 |
| Molecular Weight | 345.400 g/mol |
|---|---|
| XLogP3 | 2.200 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 8 |
| Exact Mass | 345.169 Da |
| Monoisotopic Mass | 345.169 Da |
| Topological Polar Surface Area | 93.500 Ų |
| Heavy Atom Count | 25 |
| Formal Charge | 0 |
| Complexity | 458.000 |
| 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 |
