| ALogP | 3 |
|---|
| Canonical Smiles | CC(C)C(C(=O)NC1CC2=CC=CC=C2C3CCCC(N3C1=O)C(=O)O)SC(=O)C |
|---|---|
| IUPAC Name | (4S,7S,12bR)-7-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid |
| InChIKey | FXKFFTMLFPWYFH-RDGPPVDQSA-N |
| INCHI | 1S/C22H28N2O5S/c1-12(2)19(30-13(3)25)20(26)23-16-11-14-7-4-5-8-15(14)17-9-6-10-18(22(28)29)24(17)21(16)27/h4-5,7-8,12,16-19H,6,9-11H2,1-3H3,(H,23,26)(H,28,29)/t16-,17+,18-,19-/m0/s1 |
| Isomeric SMILES | CC(C)[C@@H](C(=O)N[C@H]1CC2=CC=CC=C2[C@H]3CCC[C@H](N3C1=O)C(=O)O)SC(=O)C |
| Molecular Weight | 432.53 |
| Reaxy-Rn | 14559431 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14559431&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 | Peptides |
| Direct Parent | Dipeptides |
| Alternative Parents | N-acyl-alpha amino acids and derivatives Benzazepines Piperidinecarboxylic acids Azepines Benzenoids N-acyl amines Tertiary carboxylic acid amides Thioesters Lactams Carbothioic S-esters Secondary carboxylic acid amides Sulfenyl compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Organopnictogen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Alpha-dipeptide - N-acyl-alpha amino acid or derivatives - Benzazepine - Alpha-amino acid or derivatives - Piperidinecarboxylic acid - Azepine - Fatty amide - N-acyl-amine - Fatty acyl - Piperidine - Benzenoid - Tertiary carboxylic acid amide - Carboxamide group - Lactam - Carbothioic s-ester - Secondary carboxylic acid amide - Thiocarboxylic acid ester - Organoheterocyclic compound - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Sulfenyl compound - Thiocarboxylic acid or derivatives - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Carbonyl group - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. |
| External Descriptors | Not available |
| Molecular Weight | 432.500 g/mol |
|---|---|
| XLogP3 | 3.000 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 6 |
| Exact Mass | 432.172 Da |
| Monoisotopic Mass | 432.172 Da |
| Topological Polar Surface Area | 129.000 Ų |
| Heavy Atom Count | 30 |
| Formal Charge | 0 |
| Complexity | 697.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 4 |
| 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 |
