(2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-(2,2,2-trifluoroethylsulfonylamino)propanoic acid

C23H23F3N2O7S2 — CID 51049516

IUPAC(2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-(2,2,2-trifluoroethylsulfonylamino)propanoic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)Oc3ccc(C[C@H](NS(=O)(=O)CC(F)(F)F)C(=O)O)cc3)cccc12
InChIInChI=1S/C23H23F3N2O7S2/c1-28(2)20-7-3-6-18-17(20)5-4-8-21(18)37(33,34)35-16-11-9-15(10-12-16)13-19(22(29)30)27-36(31,32)14-23(24,25)26/h3-12,19,27H,13-14H2,1-2H3,(H,29,30)/t19-/m0/s1
InChIKeyLLFGAZISNNWFKT-IBGZPJMESA-N
MW560.57 g/mol
LogP3.15
Rot. Bonds10

About (2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-(2,2,2-trifluoroethylsulfonylamino)propanoic acid

(2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-(2,2,2-trifluoroethylsulfonylamino)propanoic acid (PubChem CID 51049516) has the molecular formula C23H23F3N2O7S2 and a molecular weight of 560.57 g/mol. Its IUPAC name is (2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-(2,2,2-trifluoroethylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-(2,2,2-trifluoroethylsulfonylamino)propanoic acid
PubChem CID51049516
Molecular FormulaC23H23F3N2O7S2
Molecular Weight560.57 g/mol
Exact Mass560.09
IUPAC Name(2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-(2,2,2-trifluoroethylsulfonylamino)propanoic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)Oc3ccc(C[C@H](NS(=O)(=O)CC(F)(F)F)C(=O)O)cc3)cccc12
InChIInChI=1S/C23H23F3N2O7S2/c1-28(2)20-7-3-6-18-17(20)5-4-8-21(18)37(33,34)35-16-11-9-15(10-12-16)13-19(22(29)30)27-36(31,32)14-23(24,25)26/h3-12,19,27H,13-14H2,1-2H3,(H,29,30)/t19-/m0/s1
InChIKeyLLFGAZISNNWFKT-IBGZPJMESA-N
XLogP3.15
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.57
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-(2,2,2-trifluoroethylsulfonylamino)propanoic acid?
The IUPAC name of (2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-(2,2,2-trifluoroethylsulfonylamino)propanoic acid (CID 51049516) is (2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-(2,2,2-trifluoroethylsulfonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-(2,2,2-trifluoroethylsulfonylamino)propanoic acid?
The canonical SMILES for (2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-(2,2,2-trifluoroethylsulfonylamino)propanoic acid is CN(C)c1cccc2c(S(=O)(=O)Oc3ccc(C[C@H](NS(=O)(=O)CC(F)(F)F)C(=O)O)cc3)cccc12.
What is the InChIKey of (2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-(2,2,2-trifluoroethylsulfonylamino)propanoic acid?
The InChIKey is LLFGAZISNNWFKT-IBGZPJMESA-N. The full InChI is InChI=1S/C23H23F3N2O7S2/c1-28(2)20-7-3-6-18-17(20)5-4-8-21(18)37(33,34)35-16-11-9-15(10-12-16)13-19(22(29)30)27-36(31,32)14-23(24,25)26/h3-12,19,27H,13-14H2,1-2H3,(H,29,30)/t19-/m0/s1.
What are the key properties of (2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-(2,2,2-trifluoroethylsulfonylamino)propanoic acid?
(2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-(2,2,2-trifluoroethylsulfonylamino)propanoic acid has a molecular weight of 560.57 g/mol, XLogP of 3.15, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-(2,2,2-trifluoroethylsulfonylamino)propanoic acid is sourced from PubChem (CID 51049516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).