methyl 2-[[4-(dimethylamino)-2-[methyl-(2,2,2-trifluoroacetyl)amino]-4-oxobutanoyl]-methylamino]-3-methoxybutanoate

C16H26F3N3O6 — CID 6429543

IUPACmethyl 2-[[4-(dimethylamino)-2-[methyl-(2,2,2-trifluoroacetyl)amino]-4-oxobutanoyl]-methylamino]-3-methoxybutanoate
SMILESCOC(=O)C(C(C)OC)N(C)C(=O)C(CC(=O)N(C)C)N(C)C(=O)C(F)(F)F
InChIInChI=1S/C16H26F3N3O6/c1-9(27-6)12(14(25)28-7)22(5)13(24)10(8-11(23)20(2)3)21(4)15(26)16(17,18)19/h9-10,12H,8H2,1-7H3
InChIKeyGNOCYVMVJWPDJH-UHFFFAOYSA-N
MW413.39 g/mol
LogP-0.11
Rot. Bonds8

About methyl 2-[[4-(dimethylamino)-2-[methyl-(2,2,2-trifluoroacetyl)amino]-4-oxobutanoyl]-methylamino]-3-methoxybutanoate

methyl 2-[[4-(dimethylamino)-2-[methyl-(2,2,2-trifluoroacetyl)amino]-4-oxobutanoyl]-methylamino]-3-methoxybutanoate (PubChem CID 6429543) has the molecular formula C16H26F3N3O6 and a molecular weight of 413.39 g/mol. Its IUPAC name is methyl 2-[[4-(dimethylamino)-2-[methyl-(2,2,2-trifluoroacetyl)amino]-4-oxobutanoyl]-methylamino]-3-methoxybutanoate.

Molecular Properties

Compound Namemethyl 2-[[4-(dimethylamino)-2-[methyl-(2,2,2-trifluoroacetyl)amino]-4-oxobutanoyl]-methylamino]-3-methoxybutanoate
PubChem CID6429543
Molecular FormulaC16H26F3N3O6
Molecular Weight413.39 g/mol
Exact Mass413.18
IUPAC Namemethyl 2-[[4-(dimethylamino)-2-[methyl-(2,2,2-trifluoroacetyl)amino]-4-oxobutanoyl]-methylamino]-3-methoxybutanoate
SMILESCOC(=O)C(C(C)OC)N(C)C(=O)C(CC(=O)N(C)C)N(C)C(=O)C(F)(F)F
InChIInChI=1S/C16H26F3N3O6/c1-9(27-6)12(14(25)28-7)22(5)13(24)10(8-11(23)20(2)3)21(4)15(26)16(17,18)19/h9-10,12H,8H2,1-7H3
InChIKeyGNOCYVMVJWPDJH-UHFFFAOYSA-N
XLogP-0.11
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[4-(dimethylamino)-2-[methyl-(2,2,2-trifluoroacetyl)amino]-4-oxobutanoyl]-methylamino]-3-methoxybutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(dimethylamino)-2-[methyl-(2,2,2-trifluoroacetyl)amino]-4-oxobutanoyl]-methylamino]-3-methoxybutanoate?
The IUPAC name of methyl 2-[[4-(dimethylamino)-2-[methyl-(2,2,2-trifluoroacetyl)amino]-4-oxobutanoyl]-methylamino]-3-methoxybutanoate (CID 6429543) is methyl 2-[[4-(dimethylamino)-2-[methyl-(2,2,2-trifluoroacetyl)amino]-4-oxobutanoyl]-methylamino]-3-methoxybutanoate.
What is the SMILES notation for methyl 2-[[4-(dimethylamino)-2-[methyl-(2,2,2-trifluoroacetyl)amino]-4-oxobutanoyl]-methylamino]-3-methoxybutanoate?
The canonical SMILES for methyl 2-[[4-(dimethylamino)-2-[methyl-(2,2,2-trifluoroacetyl)amino]-4-oxobutanoyl]-methylamino]-3-methoxybutanoate is COC(=O)C(C(C)OC)N(C)C(=O)C(CC(=O)N(C)C)N(C)C(=O)C(F)(F)F.
What is the InChIKey of methyl 2-[[4-(dimethylamino)-2-[methyl-(2,2,2-trifluoroacetyl)amino]-4-oxobutanoyl]-methylamino]-3-methoxybutanoate?
The InChIKey is GNOCYVMVJWPDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F3N3O6/c1-9(27-6)12(14(25)28-7)22(5)13(24)10(8-11(23)20(2)3)21(4)15(26)16(17,18)19/h9-10,12H,8H2,1-7H3.
What are the key properties of methyl 2-[[4-(dimethylamino)-2-[methyl-(2,2,2-trifluoroacetyl)amino]-4-oxobutanoyl]-methylamino]-3-methoxybutanoate?
methyl 2-[[4-(dimethylamino)-2-[methyl-(2,2,2-trifluoroacetyl)amino]-4-oxobutanoyl]-methylamino]-3-methoxybutanoate has a molecular weight of 413.39 g/mol, XLogP of -0.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(dimethylamino)-2-[methyl-(2,2,2-trifluoroacetyl)amino]-4-oxobutanoyl]-methylamino]-3-methoxybutanoate is sourced from PubChem (CID 6429543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).