| CAS Number | 272784-76-6 |
| Catalog Number | AG00BHAT(AGN-PC-0O8HRH) |
| Chemical Name | Methyl (2s)-2-amino-3-(4-cyanophenyl)propanoate |
| IUPAC Name | methyl (2S)-2-amino-3-(4-cyanophenyl)propanoate |
| InChI | InChI=1S/C11H12N2O2/c1-15-11(14)10(13)6-8-2-4-9(7-12)5-3-8/h2-5,10H,6,13H2,1H3/t10-/m0/s1 |
| InChI Key | YQFIQNIOQYPOTP-JTQLQIEISA-N |
| MDL Number | MFCD09255819 |
| Molecular Formula | C11H12N2O2 |
| Molecular Weight | 204.2252 |
| SMILES | COC([C@H](CC1=CC=C(C#N)C=C1)N)=O |
| Synonyms | 272784-76-6,
L-4'-Cyanophenylalanine methyl ester,
METHYL (2S)-2-AMINO-3-(4-CYANOPHENYL)PROPANOATE,
(S)-methyl 2-amino-3-(4-cyanophenyl)propanoate,
SCHEMBL5569674,
YQFIQNIOQYPOTP-JTQLQIEISA-N,
ZINC95640247,
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| Complexity | 261 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 204.09g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 204.229g/mol |
| Monoisotopic Mass | 204.09g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 76.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.9 |
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Certificate of Analysis
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