4-[3-[[(2R)-3-[[5-(2,3-dihydrothiophen-2-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid

C25H37F3N2O5S2 — CID 70940309

IUPAC4-[3-[[(2R)-3-[[5-(2,3-dihydrothiophen-2-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CCCC1CC=CS1)S(=O)(=O)c1cc(CCCC(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C25H37F3N2O5S2/c1-24(2,11-5-8-21-9-6-12-36-21)29-16-20(31)17-30(3)37(34,35)22-14-18(7-4-10-23(32)33)13-19(15-22)25(26,27)28/h6,12-15,20-21,29,31H,4-5,7-11,16-17H2,1-3H3,(H,32,33)/t20-,21?/m1/s1
InChIKeyJZXPFRJZLXDVCI-VQCQRNETSA-N
MW566.71 g/mol
LogP4.65
Rot. Bonds15

About 4-[3-[[(2R)-3-[[5-(2,3-dihydrothiophen-2-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid

4-[3-[[(2R)-3-[[5-(2,3-dihydrothiophen-2-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid (PubChem CID 70940309) has the molecular formula C25H37F3N2O5S2 and a molecular weight of 566.71 g/mol. Its IUPAC name is 4-[3-[[(2R)-3-[[5-(2,3-dihydrothiophen-2-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-[3-[[(2R)-3-[[5-(2,3-dihydrothiophen-2-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid
PubChem CID70940309
Molecular FormulaC25H37F3N2O5S2
Molecular Weight566.71 g/mol
Exact Mass566.21
IUPAC Name4-[3-[[(2R)-3-[[5-(2,3-dihydrothiophen-2-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid
SMILESCN(C[C@H](O)CNC(C)(C)CCCC1CC=CS1)S(=O)(=O)c1cc(CCCC(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C25H37F3N2O5S2/c1-24(2,11-5-8-21-9-6-12-36-21)29-16-20(31)17-30(3)37(34,35)22-14-18(7-4-10-23(32)33)13-19(15-22)25(26,27)28/h6,12-15,20-21,29,31H,4-5,7-11,16-17H2,1-3H3,(H,32,33)/t20-,21?/m1/s1
InChIKeyJZXPFRJZLXDVCI-VQCQRNETSA-N
XLogP4.65
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.71
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[3-[[(2R)-3-[[5-(2,3-dihydrothiophen-2-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(2R)-3-[[5-(2,3-dihydrothiophen-2-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid?
The IUPAC name of 4-[3-[[(2R)-3-[[5-(2,3-dihydrothiophen-2-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid (CID 70940309) is 4-[3-[[(2R)-3-[[5-(2,3-dihydrothiophen-2-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid.
What is the SMILES notation for 4-[3-[[(2R)-3-[[5-(2,3-dihydrothiophen-2-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid?
The canonical SMILES for 4-[3-[[(2R)-3-[[5-(2,3-dihydrothiophen-2-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid is CN(C[C@H](O)CNC(C)(C)CCCC1CC=CS1)S(=O)(=O)c1cc(CCCC(=O)O)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[3-[[(2R)-3-[[5-(2,3-dihydrothiophen-2-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid?
The InChIKey is JZXPFRJZLXDVCI-VQCQRNETSA-N. The full InChI is InChI=1S/C25H37F3N2O5S2/c1-24(2,11-5-8-21-9-6-12-36-21)29-16-20(31)17-30(3)37(34,35)22-14-18(7-4-10-23(32)33)13-19(15-22)25(26,27)28/h6,12-15,20-21,29,31H,4-5,7-11,16-17H2,1-3H3,(H,32,33)/t20-,21?/m1/s1.
What are the key properties of 4-[3-[[(2R)-3-[[5-(2,3-dihydrothiophen-2-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid?
4-[3-[[(2R)-3-[[5-(2,3-dihydrothiophen-2-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid has a molecular weight of 566.71 g/mol, XLogP of 4.65, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(2R)-3-[[5-(2,3-dihydrothiophen-2-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]butanoic acid is sourced from PubChem (CID 70940309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).