| Pubchem Sid | 504766707 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504766707 |
| Canonical Smiles | CC(C)(C)OC(=O)NC(CC(=O)O)C(=O)OCC1=CC=CC=C1 |
| IUPAC Name | (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoic acid |
| InChIKey | LDRWTKQWSXGSTM-GFCCVEGCSA-N |
| INCHI | 1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(9-13(18)19)14(20)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,18,19)/t12-/m1/s1 |
| Isomeric SMILES | CC(C)(C)OC(=O)N[C@H](CC(=O)O)C(=O)OCC1=CC=CC=C1 |
| Molecular Weight | 323.34 |
| Reaxy-Rn | 2012311 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2012311&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 | Aspartic acid and derivatives |
| Alternative Parents | Alpha amino acid esters Benzyloxycarbonyls Fatty acid esters Dicarboxylic acids and derivatives Carbamate esters Carboxylic acid esters Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Aspartic acid or derivatives - Alpha-amino acid ester - Benzyloxycarbonyl - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Dicarboxylic acid or derivatives - Carbamic acid ester - Carboxylic acid ester - Carboxylic acid - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as aspartic acid and derivatives. These are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid 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 | 323.340 g/mol |
|---|---|
| XLogP3 | 1.900 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 9 |
| Exact Mass | 323.137 Da |
| Monoisotopic Mass | 323.137 Da |
| Topological Polar Surface Area | 102.000 Ų |
| Heavy Atom Count | 23 |
| Formal Charge | 0 |
| Complexity | 423.000 |
| 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 |
I1418158