3-[6-[3-ethyl-4-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]phenyl]-2-pyridinyl]propanoic acid

C20H24N2O5S — CID 87481575

IUPAC3-[6-[3-ethyl-4-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]phenyl]-2-pyridinyl]propanoic acid
SMILESCCc1cc(-c2cccc(CCC(=O)O)n2)ccc1S(=O)(=O)N(C)C[C@H]1CO1
InChIInChI=1S/C20H24N2O5S/c1-3-14-11-15(18-6-4-5-16(21-18)8-10-20(23)24)7-9-19(14)28(25,26)22(2)12-17-13-27-17/h4-7,9,11,17H,3,8,10,12-13H2,1-2H3,(H,23,24)/t17-/m0/s1
InChIKeyGKJZJAHCZFJILG-KRWDZBQOSA-N
MW404.49 g/mol
LogP2.35
Rot. Bonds9

About 3-[6-[3-ethyl-4-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]phenyl]-2-pyridinyl]propanoic acid

3-[6-[3-ethyl-4-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]phenyl]-2-pyridinyl]propanoic acid (PubChem CID 87481575) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is 3-[6-[3-ethyl-4-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]phenyl]-2-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-[6-[3-ethyl-4-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]phenyl]-2-pyridinyl]propanoic acid
PubChem CID87481575
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name3-[6-[3-ethyl-4-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]phenyl]-2-pyridinyl]propanoic acid
SMILESCCc1cc(-c2cccc(CCC(=O)O)n2)ccc1S(=O)(=O)N(C)C[C@H]1CO1
InChIInChI=1S/C20H24N2O5S/c1-3-14-11-15(18-6-4-5-16(21-18)8-10-20(23)24)7-9-19(14)28(25,26)22(2)12-17-13-27-17/h4-7,9,11,17H,3,8,10,12-13H2,1-2H3,(H,23,24)/t17-/m0/s1
InChIKeyGKJZJAHCZFJILG-KRWDZBQOSA-N
XLogP2.35
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.35
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 3-[6-[3-ethyl-4-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]phenyl]-2-pyridinyl]propanoic acid?
The IUPAC name of 3-[6-[3-ethyl-4-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]phenyl]-2-pyridinyl]propanoic acid (CID 87481575) is 3-[6-[3-ethyl-4-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]phenyl]-2-pyridinyl]propanoic acid.
What is the SMILES notation for 3-[6-[3-ethyl-4-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]phenyl]-2-pyridinyl]propanoic acid?
The canonical SMILES for 3-[6-[3-ethyl-4-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]phenyl]-2-pyridinyl]propanoic acid is CCc1cc(-c2cccc(CCC(=O)O)n2)ccc1S(=O)(=O)N(C)C[C@H]1CO1.
What is the InChIKey of 3-[6-[3-ethyl-4-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]phenyl]-2-pyridinyl]propanoic acid?
The InChIKey is GKJZJAHCZFJILG-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-3-14-11-15(18-6-4-5-16(21-18)8-10-20(23)24)7-9-19(14)28(25,26)22(2)12-17-13-27-17/h4-7,9,11,17H,3,8,10,12-13H2,1-2H3,(H,23,24)/t17-/m0/s1.
What are the key properties of 3-[6-[3-ethyl-4-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]phenyl]-2-pyridinyl]propanoic acid?
3-[6-[3-ethyl-4-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]phenyl]-2-pyridinyl]propanoic acid has a molecular weight of 404.49 g/mol, XLogP of 2.35, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-ethyl-4-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]phenyl]-2-pyridinyl]propanoic acid is sourced from PubChem (CID 87481575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).