ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-hydroxy-2-(trifluoromethylsulfonyl)phenyl]propanoate

C19H16Cl2F3NO6S — CID 57161815

IUPACethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-hydroxy-2-(trifluoromethylsulfonyl)phenyl]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(O)cc1S(=O)(=O)C(F)(F)F)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C19H16Cl2F3NO6S/c1-2-31-18(28)14(25-17(27)16-12(20)4-3-5-13(16)21)8-10-6-7-11(26)9-15(10)32(29,30)19(22,23)24/h3-7,9,14,26H,2,8H2,1H3,(H,25,27)/t14-/m0/s1
InChIKeyLORKZCJDZZVOQR-AWEZNQCLSA-N
MW514.31 g/mol
LogP3.90
Rot. Bonds7

About ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-hydroxy-2-(trifluoromethylsulfonyl)phenyl]propanoate

ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-hydroxy-2-(trifluoromethylsulfonyl)phenyl]propanoate (PubChem CID 57161815) has the molecular formula C19H16Cl2F3NO6S and a molecular weight of 514.31 g/mol. Its IUPAC name is ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-hydroxy-2-(trifluoromethylsulfonyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-hydroxy-2-(trifluoromethylsulfonyl)phenyl]propanoate
PubChem CID57161815
Molecular FormulaC19H16Cl2F3NO6S
Molecular Weight514.31 g/mol
Exact Mass513.00
IUPAC Nameethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-hydroxy-2-(trifluoromethylsulfonyl)phenyl]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(O)cc1S(=O)(=O)C(F)(F)F)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C19H16Cl2F3NO6S/c1-2-31-18(28)14(25-17(27)16-12(20)4-3-5-13(16)21)8-10-6-7-11(26)9-15(10)32(29,30)19(22,23)24/h3-7,9,14,26H,2,8H2,1H3,(H,25,27)/t14-/m0/s1
InChIKeyLORKZCJDZZVOQR-AWEZNQCLSA-N
XLogP3.90
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.31
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl (2S)-2-acetamido-3-[4-hydroxy-2-(trifluoromethylsulfonyl)phenyl]propanoate
CID 91615653
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 158749788
ethyl 2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 54960145
ethyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 66843057
ethyl (2S)-3-(2-fluoro-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 139770275
ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2,6-dimethoxy-4-(methoxymethyl)phenyl]phenyl]propanoate
CID 66843036
ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2,6-dimethoxy-4-(propoxymethyl)phenyl]phenyl]propanoate
CID 66843415
N-(1-amino-1-sulfanylidenepentan-2-yl)-2,6-dichlorobenzamide
CID 61120309
ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(2-hydroxyethyl)-2,6-dimethoxyphenyl]phenyl]propanoate
CID 54075239
ethyl 2-[2-chloro-6-(trifluoromethyl)anilino]butanoate
CID 64668147
methyl 2,3-bis[(2,6-dichlorobenzoyl)amino]propanoate
CID 139970116
ethyl 2-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 43877551

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-hydroxy-2-(trifluoromethylsulfonyl)phenyl]propanoate?
The IUPAC name of ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-hydroxy-2-(trifluoromethylsulfonyl)phenyl]propanoate (CID 57161815) is ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-hydroxy-2-(trifluoromethylsulfonyl)phenyl]propanoate.
What is the SMILES notation for ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-hydroxy-2-(trifluoromethylsulfonyl)phenyl]propanoate?
The canonical SMILES for ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-hydroxy-2-(trifluoromethylsulfonyl)phenyl]propanoate is CCOC(=O)[C@H](Cc1ccc(O)cc1S(=O)(=O)C(F)(F)F)NC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-hydroxy-2-(trifluoromethylsulfonyl)phenyl]propanoate?
The InChIKey is LORKZCJDZZVOQR-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H16Cl2F3NO6S/c1-2-31-18(28)14(25-17(27)16-12(20)4-3-5-13(16)21)8-10-6-7-11(26)9-15(10)32(29,30)19(22,23)24/h3-7,9,14,26H,2,8H2,1H3,(H,25,27)/t14-/m0/s1.
What are the key properties of ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-hydroxy-2-(trifluoromethylsulfonyl)phenyl]propanoate?
ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-hydroxy-2-(trifluoromethylsulfonyl)phenyl]propanoate has a molecular weight of 514.31 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-hydroxy-2-(trifluoromethylsulfonyl)phenyl]propanoate is sourced from PubChem (CID 57161815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).