| Canonical Smiles | C1=C(OC(=C1)C(=O)NCC(=O)O)CO |
|---|---|
| IUPAC Name | 2-[[5-(hydroxymethyl)furan-2-carbonyl]amino]acetic acid |
| InChIKey | HBULKUDERNWOBN-UHFFFAOYSA-N |
| INCHI | 1S/C8H9NO5/c10-4-5-1-2-6(14-5)8(13)9-3-7(11)12/h1-2,10H,3-4H2,(H,9,13)(H,11,12) |
| Isomeric SMILES | C1=C(OC(=C1)C(=O)NCC(=O)O)CO |
| PubChem CID | 6537488 |
| Molecular Weight | 199.16 |
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 - N-acyl-alpha amino acids and derivatives |
| Direct Parent | N-acyl-alpha amino acids |
| Alternative Parents | Furoic acid and derivatives 2-heteroaryl carboxamides Heteroaromatic compounds Secondary carboxylic acid amides Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Primary alcohols Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | N-acyl-alpha-amino acid - 2-heteroaryl carboxamide - Furoic acid or derivatives - Furan - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid - Organopnictogen compound - Aromatic alcohol - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Alcohol - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. |
| External Descriptors | Not available |
| Molecular Weight | 199.160 g/mol |
|---|---|
| XLogP3 | -0.700 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 4 |
| Exact Mass | 199.048 Da |
| Monoisotopic Mass | 199.048 Da |
| Topological Polar Surface Area | 99.800 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 230.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| 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 |
