BQ7
Summary
Name: | (3S)-3-amino-2,2-difluoro-3-phenylpropanoic acid |
Formula: | C9 H9 F2 N O2 |
Formal charge: | 0 |
Formula weight: | 201.17 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | (3S)-3-amino-2,2-difluoro-3-phenylpropanoic acid |
OpenEye OEToolkits | 1.7.6 | (3S)-3-azanyl-2,2-bis(fluoranyl)-3-phenyl-propanoic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(O)C(F)(F)C(N)c1ccccc1 |
InChI | InChI | 1.03 | InChI=1S/C9H9F2NO2/c10-9(11,8(13)14)7(12)6-4-2-1-3-5-6/h1-5,7H,12H2,(H,13,14)/t7-/m0/s1 |
InChIKey | InChI | 1.03 | RNXZEHZGLUONSK-ZETCQYMHSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](c1ccccc1)C(F)(F)C(O)=O |
SMILES | CACTVS | 3.385 | N[CH](c1ccccc1)C(F)(F)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)[C@@H](C(C(=O)O)(F)F)N |
SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)C(C(C(=O)O)(F)F)N |