| CAS Number | 40298-25-7 |
| Catalog Number | AG00C67C(AGN-PC-0RMTLI) |
| Chemical Name | N-Me-Phe-Obzl p-Tosylate |
| IUPAC Name | benzyl (2S)-2-(methylamino)-3-phenylpropanoate;4-methylbenzenesulfonic acid |
| InChI | InChI=1S/C17H19NO2.C7H8O3S/c1-18-16(12-14-8-4-2-5-9-14)17(19)20-13-15-10-6-3-7-11-15;1-6-2-4-7(5-3-6)11(8,9)10/h2-11,16,18H,12-13H2,1H3;2-5H,1H3,(H,8,9,10)/t16-;/m0./s1 |
| InChI Key | TUDJZSODAYRPLC-NTISSMGPSA-N |
| MDL Number | MFCD00238321 |
| Molecular Formula | C24H27NO5S |
| Molecular Weight | 441.5399 |
| SMILES | O=C(OCC1=CC=CC=C1)[C@H](CC2=CC=CC=C2)NC.O=S(C3=CC=C(C)C=C3)(O)=O |
| Synonyms | N-Me-Phe-Obzl p-Tosylate,
40298-25-7,
N-Me-Phe-OBzl.Tos-OH,
MFCD00238321,
N-Me-Phe-OBzl TosOH,
DTXSID90718521,
C17H19NO2.C7H8O3S,
AKOS016003038,
ACM40298257,
AS-46906,
AX8144952,
Z5863,
K-8613,
N-alpha-Methyl-L-phenylanine benzyl ester p-tosylate,
(S)-benzyl 2-(methylamino)-3-phenylpropanoate 4-methylbenzenesulfonate,
4-Methylbenzene-1-sulfonic acid--benzyl N-methyl-L-phenylalaninate (1/1),
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| Complexity | 487 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 441.161g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 31 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 441.542g/mol |
| Monoisotopic Mass | 441.161g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 101A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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