| CAS Number | 129048-72-2 |
| Catalog Number | AG01EKFW |
| Chemical Name | 2-{[(tert-butoxy)carbonyl]amino}-3-(4-hydroxy-3-methoxyphenyl)propanoic acid |
| IUPAC Name | 3-(4-hydroxy-3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid |
| InChI | InChI=1S/C15H21NO6/c1-15(2,3)22-14(20)16-10(13(18)19)7-9-5-6-11(17)12(8-9)21-4/h5-6,8,10,17H,7H2,1-4H3,(H,16,20)(H,18,19) |
| InChI Key | DVQDNEXWFJBUAV-UHFFFAOYSA-N |
| MDL Number | MFCD02682282 |
| Molecular Formula | C15H21NO6 |
| Molecular Weight | 311.3303 |
| SMILES | COC1=C(O)C=CC(CC(C(O)=O)NC(OC(C)(C)C)=O)=C1 |
| Synonyms | SCHEMBL2352503,
(S)-2-((tert-Butoxycarbonyl)amino)-3-(4-hydroxy-3-methoxyphenyl)propanoic acid,
DVQDNEXWFJBUAV-UHFFFAOYSA-N,
2-[(tert-butoxycarbonyl)amino]-3-(4-hydroxy-3-methoxyphenyl)propanoic acid,
2-{[(tert-butoxy)carbonyl]amino}-3-(4-hydroxy-3-methoxyphenyl)propanoic acid,
129048-72-2,
141900-23-4,
|
| Complexity | 392 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 311.137g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 311.334g/mol |
| Monoisotopic Mass | 311.137g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 105A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number