methyl 3-[2-methylpropyl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]propanoate

C17H23F3N2O5S — CID 56549141

IUPACmethyl 3-[2-methylpropyl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]propanoate
SMILESCOC(=O)CCN(CC(C)C)C(=O)CNS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H23F3N2O5S/c1-12(2)11-22(8-7-16(24)27-3)15(23)10-21-28(25,26)14-6-4-5-13(9-14)17(18,19)20/h4-6,9,12,21H,7-8,10-11H2,1-3H3
InChIKeyLUHRPXXVBXUVAC-UHFFFAOYSA-N
MW424.44 g/mol
LogP2.03
Rot. Bonds9

About methyl 3-[2-methylpropyl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]propanoate

methyl 3-[2-methylpropyl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]propanoate (PubChem CID 56549141) has the molecular formula C17H23F3N2O5S and a molecular weight of 424.44 g/mol. Its IUPAC name is methyl 3-[2-methylpropyl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-methylpropyl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]propanoate
PubChem CID56549141
Molecular FormulaC17H23F3N2O5S
Molecular Weight424.44 g/mol
Exact Mass424.13
IUPAC Namemethyl 3-[2-methylpropyl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]propanoate
SMILESCOC(=O)CCN(CC(C)C)C(=O)CNS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H23F3N2O5S/c1-12(2)11-22(8-7-16(24)27-3)15(23)10-21-28(25,26)14-6-4-5-13(9-14)17(18,19)20/h4-6,9,12,21H,7-8,10-11H2,1-3H3
InChIKeyLUHRPXXVBXUVAC-UHFFFAOYSA-N
XLogP2.03
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[butan-2-yl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]acetic acid
CID 119954511
tert-butyl 2-[methyl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]acetate
CID 56548130
N-(3-amino-4-methylpentyl)-N-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide;hydrochloride
CID 119660989
N-(2-methoxyphenyl)-N-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 56548694
N-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 9302241
N-[(3-fluorophenyl)methyl]-N-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 78781511
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 55324335
3-methyl-2-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]butanoic acid
CID 119169773
methyl 3-[ethyl-[3-(trifluoromethyl)benzoyl]amino]propanoate
CID 61011016
N-[(5-methylfuran-2-yl)methyl]-N-propan-2-yl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 56549011
2-methoxyethyl 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 43050757
N-benzyl-N-prop-2-enyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 56545974

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-methylpropyl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]propanoate?
The IUPAC name of methyl 3-[2-methylpropyl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]propanoate (CID 56549141) is methyl 3-[2-methylpropyl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]propanoate.
What is the SMILES notation for methyl 3-[2-methylpropyl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]propanoate?
The canonical SMILES for methyl 3-[2-methylpropyl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]propanoate is COC(=O)CCN(CC(C)C)C(=O)CNS(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 3-[2-methylpropyl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]propanoate?
The InChIKey is LUHRPXXVBXUVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O5S/c1-12(2)11-22(8-7-16(24)27-3)15(23)10-21-28(25,26)14-6-4-5-13(9-14)17(18,19)20/h4-6,9,12,21H,7-8,10-11H2,1-3H3.
What are the key properties of methyl 3-[2-methylpropyl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]propanoate?
methyl 3-[2-methylpropyl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]propanoate has a molecular weight of 424.44 g/mol, XLogP of 2.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-methylpropyl-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]propanoate is sourced from PubChem (CID 56549141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).