methyl 2-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]-2-oxoacetate

C19H24ClF3N2O5 — CID 90402429

IUPACmethyl 2-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]-2-oxoacetate
SMILESCOC(=O)C(=O)N(Cc1cccc(C(F)(F)F)c1Cl)C(C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C19H24ClF3N2O5/c1-11(9-24-17(28)30-18(2,3)4)25(15(26)16(27)29-5)10-12-7-6-8-13(14(12)20)19(21,22)23/h6-8,11H,9-10H2,1-5H3,(H,24,28)
InChIKeyIEVKMGBVFKFGDI-UHFFFAOYSA-N
MW452.86 g/mol
LogP3.77
Rot. Bonds5

About methyl 2-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]-2-oxoacetate

methyl 2-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]-2-oxoacetate (PubChem CID 90402429) has the molecular formula C19H24ClF3N2O5 and a molecular weight of 452.86 g/mol. Its IUPAC name is methyl 2-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]-2-oxoacetate
PubChem CID90402429
Molecular FormulaC19H24ClF3N2O5
Molecular Weight452.86 g/mol
Exact Mass452.13
IUPAC Namemethyl 2-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]-2-oxoacetate
SMILESCOC(=O)C(=O)N(Cc1cccc(C(F)(F)F)c1Cl)C(C)CNC(=O)OC(C)(C)C
InChIInChI=1S/C19H24ClF3N2O5/c1-11(9-24-17(28)30-18(2,3)4)25(15(26)16(27)29-5)10-12-7-6-8-13(14(12)20)19(21,22)23/h6-8,11H,9-10H2,1-5H3,(H,24,28)
InChIKeyIEVKMGBVFKFGDI-UHFFFAOYSA-N
XLogP3.77
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.86
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]-2-oxoacetate?
The IUPAC name of methyl 2-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]-2-oxoacetate (CID 90402429) is methyl 2-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]-2-oxoacetate?
The canonical SMILES for methyl 2-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]-2-oxoacetate is COC(=O)C(=O)N(Cc1cccc(C(F)(F)F)c1Cl)C(C)CNC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]-2-oxoacetate?
The InChIKey is IEVKMGBVFKFGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClF3N2O5/c1-11(9-24-17(28)30-18(2,3)4)25(15(26)16(27)29-5)10-12-7-6-8-13(14(12)20)19(21,22)23/h6-8,11H,9-10H2,1-5H3,(H,24,28).
What are the key properties of methyl 2-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]-2-oxoacetate?
methyl 2-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]-2-oxoacetate has a molecular weight of 452.86 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]amino]-2-oxoacetate is sourced from PubChem (CID 90402429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).