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

C15H20FNO5S — CID 87253113

IUPAC(3S)-3-[3-fluoro-5-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]pentanoic acid
SMILESCC[C@@H](CC(=O)O)c1cc(F)cc(S(=O)(=O)N(C)CC2CO2)c1
InChIInChI=1S/C15H20FNO5S/c1-3-10(6-15(18)19)11-4-12(16)7-14(5-11)23(20,21)17(2)8-13-9-22-13/h4-5,7,10,13H,3,6,8-9H2,1-2H3,(H,18,19)/t10-,13?/m0/s1
InChIKeyISFKQSKMSMYRSH-NKUHCKNESA-N
MW345.39 g/mol
LogP1.81
Rot. Bonds8

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

(3S)-3-[3-fluoro-5-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]pentanoic acid (PubChem CID 87253113) has the molecular formula C15H20FNO5S and a molecular weight of 345.39 g/mol. Its IUPAC name is (3S)-3-[3-fluoro-5-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]pentanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-fluoro-5-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]pentanoic acid
PubChem CID87253113
Molecular FormulaC15H20FNO5S
Molecular Weight345.39 g/mol
Exact Mass345.10
IUPAC Name(3S)-3-[3-fluoro-5-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]pentanoic acid
SMILESCC[C@@H](CC(=O)O)c1cc(F)cc(S(=O)(=O)N(C)CC2CO2)c1
InChIInChI=1S/C15H20FNO5S/c1-3-10(6-15(18)19)11-4-12(16)7-14(5-11)23(20,21)17(2)8-13-9-22-13/h4-5,7,10,13H,3,6,8-9H2,1-2H3,(H,18,19)/t10-,13?/m0/s1
InChIKeyISFKQSKMSMYRSH-NKUHCKNESA-N
XLogP1.81
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 ≤ 51.81
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 (3S)-3-[3-fluoro-5-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]pentanoic acid?
The IUPAC name of (3S)-3-[3-fluoro-5-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]pentanoic acid (CID 87253113) is (3S)-3-[3-fluoro-5-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]pentanoic acid.
What is the SMILES notation for (3S)-3-[3-fluoro-5-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]pentanoic acid?
The canonical SMILES for (3S)-3-[3-fluoro-5-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]pentanoic acid is CC[C@@H](CC(=O)O)c1cc(F)cc(S(=O)(=O)N(C)CC2CO2)c1.
What is the InChIKey of (3S)-3-[3-fluoro-5-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]pentanoic acid?
The InChIKey is ISFKQSKMSMYRSH-NKUHCKNESA-N. The full InChI is InChI=1S/C15H20FNO5S/c1-3-10(6-15(18)19)11-4-12(16)7-14(5-11)23(20,21)17(2)8-13-9-22-13/h4-5,7,10,13H,3,6,8-9H2,1-2H3,(H,18,19)/t10-,13?/m0/s1.
What are the key properties of (3S)-3-[3-fluoro-5-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]pentanoic acid?
(3S)-3-[3-fluoro-5-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]pentanoic acid has a molecular weight of 345.39 g/mol, XLogP of 1.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-fluoro-5-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]pentanoic acid is sourced from PubChem (CID 87253113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).