4-[[5-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]-1,3-benzodioxol-2-yl]methylamino]-4-oxobutanoic acid

C18H21F3N2O6 — CID 22061574

IUPAC4-[[5-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]-1,3-benzodioxol-2-yl]methylamino]-4-oxobutanoic acid
SMILESCC(Cc1ccc2c(c1)OC(CNC(=O)CCC(=O)O)O2)N(C)C(=O)C(F)(F)F
InChIInChI=1S/C18H21F3N2O6/c1-10(23(2)17(27)18(19,20)21)7-11-3-4-12-13(8-11)29-16(28-12)9-22-14(24)5-6-15(25)26/h3-4,8,10,16H,5-7,9H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyAEISAZUVSMOBGH-UHFFFAOYSA-N
MW418.37 g/mol
LogP1.72
Rot. Bonds8

About 4-[[5-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]-1,3-benzodioxol-2-yl]methylamino]-4-oxobutanoic acid

4-[[5-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]-1,3-benzodioxol-2-yl]methylamino]-4-oxobutanoic acid (PubChem CID 22061574) has the molecular formula C18H21F3N2O6 and a molecular weight of 418.37 g/mol. Its IUPAC name is 4-[[5-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]-1,3-benzodioxol-2-yl]methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[5-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]-1,3-benzodioxol-2-yl]methylamino]-4-oxobutanoic acid
PubChem CID22061574
Molecular FormulaC18H21F3N2O6
Molecular Weight418.37 g/mol
Exact Mass418.14
IUPAC Name4-[[5-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]-1,3-benzodioxol-2-yl]methylamino]-4-oxobutanoic acid
SMILESCC(Cc1ccc2c(c1)OC(CNC(=O)CCC(=O)O)O2)N(C)C(=O)C(F)(F)F
InChIInChI=1S/C18H21F3N2O6/c1-10(23(2)17(27)18(19,20)21)7-11-3-4-12-13(8-11)29-16(28-12)9-22-14(24)5-6-15(25)26/h3-4,8,10,16H,5-7,9H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyAEISAZUVSMOBGH-UHFFFAOYSA-N
XLogP1.72
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.37
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[5-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]-1,3-benzodioxol-2-yl]methylamino]-4-oxobutanoic acid with MolForge

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Related Compounds

[5-[2-[ethyl-(2,2,2-trifluoroacetyl)amino]propyl]-1,3-benzodioxol-2-yl]methylcarbamic acid
CID 22061582
2,2,2-trifluoro-N-[1-(4-hydroxyphenyl)propan-2-yl]-N-methylacetamide
CID 10587477
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N,2,2-trimethylpropanamide
CID 166468601
5-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxypentanoic acid
CID 166468658
3-[methyl-(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 110834695
3-[1-(3,4-difluorophenyl)propan-2-yl-methylamino]propanoic acid
CID 84750047
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-3-hydroxy-N-methylpropanamide
CID 166468308
4-[4-[2-[acetyl(methyl)amino]propyl]phenyl]-4-oxobutanoic acid
CID 12850263
2,2,3,3,4,4,4-heptafluoro-N-[1-(4-methoxy-3-methylphenyl)propan-2-yl]-N-methylbutanamide
CID 91715250
4-[[methyl-[1-(4-methylphenyl)propan-2-yl]carbamoyl]amino]butanoic acid
CID 122023178
(3S)-3-amino-4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-4-oxobutanoic acid
CID 167310185
4-[[4-(dimethylamino)phenyl]methylamino]-4-oxobutanoic acid
CID 54867572

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]-1,3-benzodioxol-2-yl]methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[[5-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]-1,3-benzodioxol-2-yl]methylamino]-4-oxobutanoic acid (CID 22061574) is 4-[[5-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]-1,3-benzodioxol-2-yl]methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[5-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]-1,3-benzodioxol-2-yl]methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[5-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]-1,3-benzodioxol-2-yl]methylamino]-4-oxobutanoic acid is CC(Cc1ccc2c(c1)OC(CNC(=O)CCC(=O)O)O2)N(C)C(=O)C(F)(F)F.
What is the InChIKey of 4-[[5-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]-1,3-benzodioxol-2-yl]methylamino]-4-oxobutanoic acid?
The InChIKey is AEISAZUVSMOBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O6/c1-10(23(2)17(27)18(19,20)21)7-11-3-4-12-13(8-11)29-16(28-12)9-22-14(24)5-6-15(25)26/h3-4,8,10,16H,5-7,9H2,1-2H3,(H,22,24)(H,25,26).
What are the key properties of 4-[[5-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]-1,3-benzodioxol-2-yl]methylamino]-4-oxobutanoic acid?
4-[[5-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]-1,3-benzodioxol-2-yl]methylamino]-4-oxobutanoic acid has a molecular weight of 418.37 g/mol, XLogP of 1.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[2-[methyl-(2,2,2-trifluoroacetyl)amino]propyl]-1,3-benzodioxol-2-yl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 22061574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).