methyl (2S)-3-(1,3-benzodioxol-5-ylmethylamino)-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoate

C22H22F3N3O6 — CID 10184369

IUPACmethyl (2S)-3-(1,3-benzodioxol-5-ylmethylamino)-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoate
SMILESCOC(=O)[C@H](CNCc1ccc2c(c1)OCO2)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H22F3N3O6/c1-32-21(31)16(10-26-9-13-5-6-17-18(7-13)34-12-33-17)28-19(29)11-27-20(30)14-3-2-4-15(8-14)22(23,24)25/h2-8,16,26H,9-12H2,1H3,(H,27,30)(H,28,29)/t16-/m0/s1
InChIKeyZJPSEVOKBYZNIC-INIZCTEOSA-N
MW481.43 g/mol
LogP1.61
Rot. Bonds9

About methyl (2S)-3-(1,3-benzodioxol-5-ylmethylamino)-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoate

methyl (2S)-3-(1,3-benzodioxol-5-ylmethylamino)-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoate (PubChem CID 10184369) has the molecular formula C22H22F3N3O6 and a molecular weight of 481.43 g/mol. Its IUPAC name is methyl (2S)-3-(1,3-benzodioxol-5-ylmethylamino)-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(1,3-benzodioxol-5-ylmethylamino)-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoate
PubChem CID10184369
Molecular FormulaC22H22F3N3O6
Molecular Weight481.43 g/mol
Exact Mass481.15
IUPAC Namemethyl (2S)-3-(1,3-benzodioxol-5-ylmethylamino)-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoate
SMILESCOC(=O)[C@H](CNCc1ccc2c(c1)OCO2)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H22F3N3O6/c1-32-21(31)16(10-26-9-13-5-6-17-18(7-13)34-12-33-17)28-19(29)11-27-20(30)14-3-2-4-15(8-14)22(23,24)25/h2-8,16,26H,9-12H2,1H3,(H,27,30)(H,28,29)/t16-/m0/s1
InChIKeyZJPSEVOKBYZNIC-INIZCTEOSA-N
XLogP1.61
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.43
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-3-(1,3-benzodioxol-5-ylmethylamino)-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoate with MolForge

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Related Compounds

N-[2-[[1-(tert-butylamino)-3-[(6-methoxy-3-pyridinyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 22268795
N-[2-[(1-amino-1-oxobutan-2-yl)amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 91393192
1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-methylpropyl)benzene-1,3-dicarboxamide
CID 109051273
N-[2-[[(2S)-1-(tert-butylamino)-3-[(4-methylthiophen-2-yl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69321038
methyl 4-[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]oxymethyl]benzoate
CID 7883473
N-[2-[[1-(cyclopentylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 22268826
N-(1,3-benzodioxol-5-ylmethyl)-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]benzamide
CID 46091589
N-[2-[[3-[(4-bromo-2-methylphenyl)methylamino]-1-(tert-butylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 22268847
N-(2-oxopropyl)-3-(trifluoromethyl)benzamide
CID 64997394
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl] 2-[3-(trifluoromethyl)phenyl]propanoate
CID 166357587
N-[2-[[3-(dimethylcarbamoyl)phenyl]methylamino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 46424596
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] benzoate
CID 5115531

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(1,3-benzodioxol-5-ylmethylamino)-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-(1,3-benzodioxol-5-ylmethylamino)-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoate (CID 10184369) is methyl (2S)-3-(1,3-benzodioxol-5-ylmethylamino)-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(1,3-benzodioxol-5-ylmethylamino)-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-(1,3-benzodioxol-5-ylmethylamino)-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoate is COC(=O)[C@H](CNCc1ccc2c(c1)OCO2)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl (2S)-3-(1,3-benzodioxol-5-ylmethylamino)-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoate?
The InChIKey is ZJPSEVOKBYZNIC-INIZCTEOSA-N. The full InChI is InChI=1S/C22H22F3N3O6/c1-32-21(31)16(10-26-9-13-5-6-17-18(7-13)34-12-33-17)28-19(29)11-27-20(30)14-3-2-4-15(8-14)22(23,24)25/h2-8,16,26H,9-12H2,1H3,(H,27,30)(H,28,29)/t16-/m0/s1.
What are the key properties of methyl (2S)-3-(1,3-benzodioxol-5-ylmethylamino)-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoate?
methyl (2S)-3-(1,3-benzodioxol-5-ylmethylamino)-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoate has a molecular weight of 481.43 g/mol, XLogP of 1.61, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(1,3-benzodioxol-5-ylmethylamino)-2-[[2-[[3-(trifluoromethyl)benzoyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 10184369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).