ethyl (2S)-2-amino-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate

C19H21F3N2O3 — CID 143533686

IUPACethyl (2S)-2-amino-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate
SMILESCCOC(=O)[C@@H](N)Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)cc1
InChIInChI=1S/C19H21F3N2O3/c1-4-27-18(26)15(23)10-12-5-7-13(8-6-12)16-14(19(20,21)22)9-11(2)24(3)17(16)25/h5-9,15H,4,10,23H2,1-3H3/t15-/m0/s1
InChIKeyPQAPGXXVMNUUDL-HNNXBMFYSA-N
MW382.38 g/mol
LogP2.81
Rot. Bonds5

About ethyl (2S)-2-amino-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate

ethyl (2S)-2-amino-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate (PubChem CID 143533686) has the molecular formula C19H21F3N2O3 and a molecular weight of 382.38 g/mol. Its IUPAC name is ethyl (2S)-2-amino-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-amino-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate
PubChem CID143533686
Molecular FormulaC19H21F3N2O3
Molecular Weight382.38 g/mol
Exact Mass382.15
IUPAC Nameethyl (2S)-2-amino-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate
SMILESCCOC(=O)[C@@H](N)Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)cc1
InChIInChI=1S/C19H21F3N2O3/c1-4-27-18(26)15(23)10-12-5-7-13(8-6-12)16-14(19(20,21)22)9-11(2)24(3)17(16)25/h5-9,15H,4,10,23H2,1-3H3/t15-/m0/s1
InChIKeyPQAPGXXVMNUUDL-HNNXBMFYSA-N
XLogP2.81
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-amino-3-[5-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-2-fluoro-3-methylphenyl]propanoate
CID 176788939
ethyl 2-amino-3-[4-[2-(trifluoromethyl)phenyl]phenyl]propanoate
CID 170885356
ethyl 2-amino-3-[4-(trifluoromethyl)phenyl]propanoate
CID 3372676
ethyl 2-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate
CID 79019964
ethyl (2S)-2-amino-3-(4-fluorophenyl)propanoate
CID 7010712
1-acetyloxyethyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate;2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoic acid
CID 157057793
2-(diethylamino)ethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate
CID 10145508
3-morpholin-4-ylpropyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate
CID 71552438
methyl (2S)-2-amino-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoate
CID 69336975
ethyl (2S)-2-amino-3-[4-(4-hydroxy-2,6-dimethoxyphenyl)phenyl]propanoate
CID 142664722
ethyl 2-amino-3-(4-tert-butylphenyl)propanoate
CID 3527165
methyl 2-amino-3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate;methyl 3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
CID 157498342

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-amino-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate?
The IUPAC name of ethyl (2S)-2-amino-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate (CID 143533686) is ethyl (2S)-2-amino-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate.
What is the SMILES notation for ethyl (2S)-2-amino-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate?
The canonical SMILES for ethyl (2S)-2-amino-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate is CCOC(=O)[C@@H](N)Cc1ccc(-c2c(C(F)(F)F)cc(C)n(C)c2=O)cc1.
What is the InChIKey of ethyl (2S)-2-amino-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate?
The InChIKey is PQAPGXXVMNUUDL-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H21F3N2O3/c1-4-27-18(26)15(23)10-12-5-7-13(8-6-12)16-14(19(20,21)22)9-11(2)24(3)17(16)25/h5-9,15H,4,10,23H2,1-3H3/t15-/m0/s1.
What are the key properties of ethyl (2S)-2-amino-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate?
ethyl (2S)-2-amino-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate has a molecular weight of 382.38 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-amino-3-[4-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate is sourced from PubChem (CID 143533686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).