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

C15H20FNO5S — CID 87253115

IUPAC(2S)-2-[[3-fluoro-5-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]methyl]butanoic acid
SMILESCC[C@@H](Cc1cc(F)cc(S(=O)(=O)N(C)CC2CO2)c1)C(=O)O
InChIInChI=1S/C15H20FNO5S/c1-3-11(15(18)19)4-10-5-12(16)7-14(6-10)23(20,21)17(2)8-13-9-22-13/h5-7,11,13H,3-4,8-9H2,1-2H3,(H,18,19)/t11-,13?/m0/s1
InChIKeyIGADXFYBWOCAAW-AMGKYWFPSA-N
MW345.39 g/mol
LogP1.50
Rot. Bonds8

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

(2S)-2-[[3-fluoro-5-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]methyl]butanoic acid (PubChem CID 87253115) has the molecular formula C15H20FNO5S and a molecular weight of 345.39 g/mol. Its IUPAC name is (2S)-2-[[3-fluoro-5-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-fluoro-5-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]methyl]butanoic acid
PubChem CID87253115
Molecular FormulaC15H20FNO5S
Molecular Weight345.39 g/mol
Exact Mass345.10
IUPAC Name(2S)-2-[[3-fluoro-5-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]methyl]butanoic acid
SMILESCC[C@@H](Cc1cc(F)cc(S(=O)(=O)N(C)CC2CO2)c1)C(=O)O
InChIInChI=1S/C15H20FNO5S/c1-3-11(15(18)19)4-10-5-12(16)7-14(6-10)23(20,21)17(2)8-13-9-22-13/h5-7,11,13H,3-4,8-9H2,1-2H3,(H,18,19)/t11-,13?/m0/s1
InChIKeyIGADXFYBWOCAAW-AMGKYWFPSA-N
XLogP1.50
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[3-fluoro-5-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]methyl]butanoic acid?
The IUPAC name of (2S)-2-[[3-fluoro-5-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]methyl]butanoic acid (CID 87253115) is (2S)-2-[[3-fluoro-5-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]methyl]butanoic acid.
What is the SMILES notation for (2S)-2-[[3-fluoro-5-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]methyl]butanoic acid?
The canonical SMILES for (2S)-2-[[3-fluoro-5-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]methyl]butanoic acid is CC[C@@H](Cc1cc(F)cc(S(=O)(=O)N(C)CC2CO2)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[3-fluoro-5-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]methyl]butanoic acid?
The InChIKey is IGADXFYBWOCAAW-AMGKYWFPSA-N. The full InChI is InChI=1S/C15H20FNO5S/c1-3-11(15(18)19)4-10-5-12(16)7-14(6-10)23(20,21)17(2)8-13-9-22-13/h5-7,11,13H,3-4,8-9H2,1-2H3,(H,18,19)/t11-,13?/m0/s1.
What are the key properties of (2S)-2-[[3-fluoro-5-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]methyl]butanoic acid?
(2S)-2-[[3-fluoro-5-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]methyl]butanoic acid has a molecular weight of 345.39 g/mol, XLogP of 1.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-fluoro-5-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]methyl]butanoic acid is sourced from PubChem (CID 87253115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).