methyl 4-methyl-2-[[2-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]oxyacetyl]amino]pentanoate

C18H23F3N2O7S — CID 55399287

IUPACmethyl 4-methyl-2-[[2-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]oxyacetyl]amino]pentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)COC(=O)CNS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H23F3N2O7S/c1-11(2)7-14(17(26)29-3)23-15(24)10-30-16(25)9-22-31(27,28)13-6-4-5-12(8-13)18(19,20)21/h4-6,8,11,14,22H,7,9-10H2,1-3H3,(H,23,24)
InChIKeyZZYVPCLDDGVSLL-UHFFFAOYSA-N
MW468.45 g/mol
LogP1.23
Rot. Bonds10

About methyl 4-methyl-2-[[2-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]oxyacetyl]amino]pentanoate

methyl 4-methyl-2-[[2-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]oxyacetyl]amino]pentanoate (PubChem CID 55399287) has the molecular formula C18H23F3N2O7S and a molecular weight of 468.45 g/mol. Its IUPAC name is methyl 4-methyl-2-[[2-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]oxyacetyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[[2-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]oxyacetyl]amino]pentanoate
PubChem CID55399287
Molecular FormulaC18H23F3N2O7S
Molecular Weight468.45 g/mol
Exact Mass468.12
IUPAC Namemethyl 4-methyl-2-[[2-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]oxyacetyl]amino]pentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)COC(=O)CNS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H23F3N2O7S/c1-11(2)7-14(17(26)29-3)23-15(24)10-30-16(25)9-22-31(27,28)13-6-4-5-12(8-13)18(19,20)21/h4-6,8,11,14,22H,7,9-10H2,1-3H3,(H,23,24)
InChIKeyZZYVPCLDDGVSLL-UHFFFAOYSA-N
XLogP1.23
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.45
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-methyl-2-[[2-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]oxyacetyl]amino]pentanoate with MolForge

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Related Compounds

[2-(Cyclohexylcarbamoylamino)-2-oxoethyl] 3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
CID 4009574
[2-(cyclohexylamino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 11834464
3-{4-Methyl-2-[4-methyl-2-(toluene-4-sulfonylamino)-pentanoylamino]-pentanoylamino}-2-oxo-pentanoic acid ethyl ester
CID 90663211
[2-(Cyclohexylamino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2645852
2-[(Cyclohexanecarbonyl)amino]-2-oxoethyl N-(4-methylbenzene-1-sulfonyl)-L-valinate
CID 16242555
methyl 1-[2-[(2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoyl]oxyacetyl]piperidine-4-carboxylate
CID 16242666
[2-(cyclohexylamino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
CID 16243064
(2-amino-2-oxoethyl) (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate
CID 2106758
[2-Oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] cyclobutanecarboxylate
CID 2122685
(2-amino-2-oxoethyl) (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate
CID 2459897
Ethyl 2-((2-(1-((4-fluoro-2-methylphenyl)sulfonyl)piperidin-2-yl)ethyl)amino)-2-oxoacetate
CID 45497982
N-[4-(N-Tosylamino)butyryl]glycine, ethyl ester
CID 598362

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[[2-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]oxyacetyl]amino]pentanoate?
The IUPAC name of methyl 4-methyl-2-[[2-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]oxyacetyl]amino]pentanoate (CID 55399287) is methyl 4-methyl-2-[[2-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]oxyacetyl]amino]pentanoate.
What is the SMILES notation for methyl 4-methyl-2-[[2-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]oxyacetyl]amino]pentanoate?
The canonical SMILES for methyl 4-methyl-2-[[2-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]oxyacetyl]amino]pentanoate is COC(=O)C(CC(C)C)NC(=O)COC(=O)CNS(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 4-methyl-2-[[2-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]oxyacetyl]amino]pentanoate?
The InChIKey is ZZYVPCLDDGVSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O7S/c1-11(2)7-14(17(26)29-3)23-15(24)10-30-16(25)9-22-31(27,28)13-6-4-5-12(8-13)18(19,20)21/h4-6,8,11,14,22H,7,9-10H2,1-3H3,(H,23,24).
What are the key properties of methyl 4-methyl-2-[[2-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]oxyacetyl]amino]pentanoate?
methyl 4-methyl-2-[[2-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]oxyacetyl]amino]pentanoate has a molecular weight of 468.45 g/mol, XLogP of 1.23, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[[2-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]oxyacetyl]amino]pentanoate is sourced from PubChem (CID 55399287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).