(2S)-2-[[6-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]butanoic acid

C21H23F3N2O5S — CID 87253225

IUPAC(2S)-2-[[6-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]butanoic acid
SMILESCC[C@@H](Cc1ccc(-c2cc(C(F)(F)F)cc(S(=O)(=O)N(C)CC3CO3)c2)nc1)C(=O)O
InChIInChI=1S/C21H23F3N2O5S/c1-3-14(20(27)28)6-13-4-5-19(25-10-13)15-7-16(21(22,23)24)9-18(8-15)32(29,30)26(2)11-17-12-31-17/h4-5,7-10,14,17H,3,6,11-12H2,1-2H3,(H,27,28)/t14-,17?/m0/s1
InChIKeyMXCXXGDDAZBTLY-MBIQTGHCSA-N
MW472.49 g/mol
LogP3.44
Rot. Bonds9

About (2S)-2-[[6-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]butanoic acid

(2S)-2-[[6-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]butanoic acid (PubChem CID 87253225) has the molecular formula C21H23F3N2O5S and a molecular weight of 472.49 g/mol. Its IUPAC name is (2S)-2-[[6-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[6-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]butanoic acid
PubChem CID87253225
Molecular FormulaC21H23F3N2O5S
Molecular Weight472.49 g/mol
Exact Mass472.13
IUPAC Name(2S)-2-[[6-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]butanoic acid
SMILESCC[C@@H](Cc1ccc(-c2cc(C(F)(F)F)cc(S(=O)(=O)N(C)CC3CO3)c2)nc1)C(=O)O
InChIInChI=1S/C21H23F3N2O5S/c1-3-14(20(27)28)6-13-4-5-19(25-10-13)15-7-16(21(22,23)24)9-18(8-15)32(29,30)26(2)11-17-12-31-17/h4-5,7-10,14,17H,3,6,11-12H2,1-2H3,(H,27,28)/t14-,17?/m0/s1
InChIKeyMXCXXGDDAZBTLY-MBIQTGHCSA-N
XLogP3.44
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]butanoic acid?
The IUPAC name of (2S)-2-[[6-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]butanoic acid (CID 87253225) is (2S)-2-[[6-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]butanoic acid.
What is the SMILES notation for (2S)-2-[[6-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]butanoic acid?
The canonical SMILES for (2S)-2-[[6-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]butanoic acid is CC[C@@H](Cc1ccc(-c2cc(C(F)(F)F)cc(S(=O)(=O)N(C)CC3CO3)c2)nc1)C(=O)O.
What is the InChIKey of (2S)-2-[[6-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]butanoic acid?
The InChIKey is MXCXXGDDAZBTLY-MBIQTGHCSA-N. The full InChI is InChI=1S/C21H23F3N2O5S/c1-3-14(20(27)28)6-13-4-5-19(25-10-13)15-7-16(21(22,23)24)9-18(8-15)32(29,30)26(2)11-17-12-31-17/h4-5,7-10,14,17H,3,6,11-12H2,1-2H3,(H,27,28)/t14-,17?/m0/s1.
What are the key properties of (2S)-2-[[6-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]butanoic acid?
(2S)-2-[[6-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]butanoic acid has a molecular weight of 472.49 g/mol, XLogP of 3.44, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]butanoic acid is sourced from PubChem (CID 87253225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).