| CAS Number | 168762-94-5 |
| Catalog Number | AG001Y9C(AGN-PC-0WQXJU) |
| Chemical Name | 4-(tert-BUTOXYCARBONYLAMINO)BUT-2-YNOIC ACID |
| IUPAC Name | 4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-ynoic acid |
| InChI | InChI=1S/C9H13NO4/c1-9(2,3)14-8(13)10-6-4-5-7(11)12/h6H2,1-3H3,(H,10,13)(H,11,12) |
| InChI Key | UEFFBQMMDMUCRR-UHFFFAOYSA-N |
| MDL Number | MFCD11847128 |
| Molecular Formula | C9H13NO4 |
| Molecular Weight | 199.2038 |
| SMILES | CC(C)(OC(NCC#CC(O)=O)=O)C |
| Synonyms | 168762-94-5,
4-(TERT-BUTOXYCARBONYLAMINO)BUT-2-YNOIC ACID,
4-((tert-Butoxycarbonyl)amino)but-2-ynoic acid,
4-{[(tert-butoxy)carbonyl]amino}but-2-ynoic acid,
4-([(TERT-BUTOXY)CARBONYL]AMINO)BUT-2-YNOIC ACID,
CTK8E4628,
MFCD11847128,
ZINC39091262,
AKOS015855431,
AS-40967,
SC-32025,
TX-012690,
4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-ynoic acid,
2-Butynoic acid, 4-[[(1,1-dimethylethoxy)carbonyl]amino]-,
2-Butynoic acid, 4-[[(1,1-dimethylethoxy)carbonyl]amino]- (9CI),
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| Complexity | 289 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 199.084g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 199.206g/mol |
| Monoisotopic Mass | 199.084g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 75.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.9 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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