| CAS Number | 454473-83-7 |
| Catalog Number | AG00IT0M(AGN-PC-0WAXLN) |
| Chemical Name | 3-((Tert-butoxycarbonyl)amino)-3-(4-(methylthio)phenyl)propanoic acid |
| IUPAC Name | 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfanylphenyl)propanoic acid |
| InChI | InChI=1S/C15H21NO4S/c1-15(2,3)20-14(19)16-12(9-13(17)18)10-5-7-11(21-4)8-6-10/h5-8,12H,9H2,1-4H3,(H,16,19)(H,17,18) |
| InChI Key | NNEZAROGWHIRJI-UHFFFAOYSA-N |
| MDL Number | MFCD03001311 |
| Molecular Formula | C15H21NO4S |
| Molecular Weight | 311.3965 |
| SMILES | CC(C)(OC(NC(C1=CC=C(SC)C=C1)CC(O)=O)=O)C |
| Synonyms | 3-[(tert-butoxycarbonyl)amino]-3-[4-(methylsulfanyl)phenyl]propanoic acid,
454473-83-7,
3-n-boc-3-(4-methylthiophenyl)propionic acid,
AC1MBUFD,
CTK7B4923,
KS-000021MW,
MFCD03001311,
AKOS005071230,
RP16331,
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfanylphenyl)propanoic Acid,
TR-064073,
9R-0627,
butoxycarbonylaminomethylsulfanylphenylpropanoicacid,
3-(tert-butoxycarbonylamino)-3-(4-(methylthio)phenyl)propanoic acid,
3-{[(tert-butoxy)carbonyl]amino}-3-[4-(methylsulfanyl)phenyl]propanoic acid,
Not Available,
CID2756812,
|
| Complexity | 359 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 311.119g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 311.396g/mol |
| Monoisotopic Mass | 311.119g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 101A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number