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

C21H23F3N2O5S — CID 87253177

IUPAC(3S)-3-[5-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]pentanoic acid
SMILESCC[C@@H](CC(=O)O)c1ccc(-c2cc(C(F)(F)F)cc(S(=O)(=O)N(C)CC3CO3)c2)cn1
InChIInChI=1S/C21H23F3N2O5S/c1-3-13(8-20(27)28)19-5-4-14(10-25-19)15-6-16(21(22,23)24)9-18(7-15)32(29,30)26(2)11-17-12-31-17/h4-7,9-10,13,17H,3,8,11-12H2,1-2H3,(H,27,28)/t13-,17?/m0/s1
InChIKeyKUWWBTJZYXSWGQ-CWQZNGJJSA-N
MW472.49 g/mol
LogP3.76
Rot. Bonds9

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

(3S)-3-[5-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]pentanoic acid (PubChem CID 87253177) has the molecular formula C21H23F3N2O5S and a molecular weight of 472.49 g/mol. Its IUPAC name is (3S)-3-[5-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]pentanoic acid.

Molecular Properties

Compound Name(3S)-3-[5-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]pentanoic acid
PubChem CID87253177
Molecular FormulaC21H23F3N2O5S
Molecular Weight472.49 g/mol
Exact Mass472.13
IUPAC Name(3S)-3-[5-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]pentanoic acid
SMILESCC[C@@H](CC(=O)O)c1ccc(-c2cc(C(F)(F)F)cc(S(=O)(=O)N(C)CC3CO3)c2)cn1
InChIInChI=1S/C21H23F3N2O5S/c1-3-13(8-20(27)28)19-5-4-14(10-25-19)15-6-16(21(22,23)24)9-18(7-15)32(29,30)26(2)11-17-12-31-17/h4-7,9-10,13,17H,3,8,11-12H2,1-2H3,(H,27,28)/t13-,17?/m0/s1
InChIKeyKUWWBTJZYXSWGQ-CWQZNGJJSA-N
XLogP3.76
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 ≤ 53.76
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 (3S)-3-[5-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]pentanoic acid?
The IUPAC name of (3S)-3-[5-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]pentanoic acid (CID 87253177) is (3S)-3-[5-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]pentanoic acid.
What is the SMILES notation for (3S)-3-[5-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]pentanoic acid?
The canonical SMILES for (3S)-3-[5-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]pentanoic acid is CC[C@@H](CC(=O)O)c1ccc(-c2cc(C(F)(F)F)cc(S(=O)(=O)N(C)CC3CO3)c2)cn1.
What is the InChIKey of (3S)-3-[5-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]pentanoic acid?
The InChIKey is KUWWBTJZYXSWGQ-CWQZNGJJSA-N. The full InChI is InChI=1S/C21H23F3N2O5S/c1-3-13(8-20(27)28)19-5-4-14(10-25-19)15-6-16(21(22,23)24)9-18(7-15)32(29,30)26(2)11-17-12-31-17/h4-7,9-10,13,17H,3,8,11-12H2,1-2H3,(H,27,28)/t13-,17?/m0/s1.
What are the key properties of (3S)-3-[5-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]pentanoic acid?
(3S)-3-[5-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]pentanoic acid has a molecular weight of 472.49 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethyl)phenyl]-2-pyridinyl]pentanoic acid is sourced from PubChem (CID 87253177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).