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Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C |
|---|---|
| IUPAC Name | 6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid |
| InChIKey | AVKUERGKIZMTKX-UHFFFAOYSA-N |
| INCHI | 1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23) |
| Molecular Weight | 349.4 |
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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 | N-acyl-alpha amino acids and derivatives |
| Alternative Parents | Penams Aralkylamines Benzene and substituted derivatives Thiazolidines Tertiary carboxylic acid amides Amino acids Azetidines Thiohemiaminal derivatives Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Azacyclic compounds Dialkylthioethers Carboxylic acids Carboximidic acids Carbonyl compounds Hydrocarbon derivatives Monoalkylamines Organic oxides Organopnictogen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | N-acyl-alpha amino acid or derivatives - Penam - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Beta-lactam - Tertiary carboxylic acid amide - Thiazolidine - Azetidine - Carboxamide group - Amino acid - Lactam - Carboximidic acid - Carboximidic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Dialkylthioether - Organic 1,3-dipolar compound - Thioether - Hemithioaminal - Propargyl-type 1,3-dipolar organic compound - Primary aliphatic amine - Organic oxygen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Primary amine - Amine - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic 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 |
| Molecular Weight | 349.400 g/mol |
|---|---|
| XLogP3 | -1.100 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 4 |
| Exact Mass | 349.11 Da |
| Monoisotopic Mass | 349.11 Da |
| Topological Polar Surface Area | 138.000 Ų |
| Heavy Atom Count | 24 |
| Formal Charge | 0 |
| Complexity | 562.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 4 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
![6-{[Amino(phenyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid , CAS No.856649-99-5](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)