| CAS Number | 877674-77-6 |
| Catalog Number | AG00H0ID(AGN-PC-0VGKTK) |
| Chemical Name | 7-Chloro-2-[[[(1S)-2,2-dimethylcyclopropyl]carbonyl]amino]-2-heptenoic acid |
| EC Number | 618-065-4 |
| IUPAC Name | (E)-7-chloro-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid |
| InChI | InChI=1S/C13H20ClNO3/c1-13(2)8-9(13)11(16)15-10(12(17)18)6-4-3-5-7-14/h6,9H,3-5,7-8H2,1-2H3,(H,15,16)(H,17,18)/b10-6+/t9-/m1/s1 |
| InChI Key | OTSSACCOAAGLRY-ZFZMKPAXSA-N |
| MDL Number | MFCD19440921 |
| Molecular Formula | C13H20ClNO3 |
| Molecular Weight | 273.7558 |
| SMILES | O=C(N/C(C(O)=O)=CCCCCCl)[C@@H]1C(C)(C)C1 |
| Synonyms | 877674-77-6,
SCHEMBL1889070,
SCHEMBL1889071,
7-chloro-2-((((1s)-2,2-dimethylcyclopropyl)carbonyl)amino)-2-heptenoic acid,
RL05467,
(E)-7-chloro-2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]hept-2-enoic acid,
(Z)-(S)-7-Chloro-2-(2,2-dimethyl-cyclopropanecarboxamido)-2-heptenoic acid,
166037-21-4,
|
| Complexity | 363 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 273.113g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 273.757g/mol |
| Monoisotopic Mass | 273.113g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 66.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number