methyl 4-[[2-[(2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoyl]oxyacetyl]amino]benzoate

C20H22N2O6S — CID 8556854

IUPACmethyl 4-[[2-[(2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoyl]oxyacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)COC(=O)[C@H](NC(=O)c2cccs2)C(C)C)cc1
InChIInChI=1S/C20H22N2O6S/c1-12(2)17(22-18(24)15-5-4-10-29-15)20(26)28-11-16(23)21-14-8-6-13(7-9-14)19(25)27-3/h4-10,12,17H,11H2,1-3H3,(H,21,23)(H,22,24)/t17-/m1/s1
InChIKeyZAXOUMFSDCVBLP-QGZVFWFLSA-N
MW418.47 g/mol
LogP2.47
Rot. Bonds8

About methyl 4-[[2-[(2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoyl]oxyacetyl]amino]benzoate

methyl 4-[[2-[(2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoyl]oxyacetyl]amino]benzoate (PubChem CID 8556854) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is methyl 4-[[2-[(2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoyl]oxyacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoyl]oxyacetyl]amino]benzoate
PubChem CID8556854
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Namemethyl 4-[[2-[(2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoyl]oxyacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)COC(=O)[C@H](NC(=O)c2cccs2)C(C)C)cc1
InChIInChI=1S/C20H22N2O6S/c1-12(2)17(22-18(24)15-5-4-10-29-15)20(26)28-11-16(23)21-14-8-6-13(7-9-14)19(25)27-3/h4-10,12,17H,11H2,1-3H3,(H,21,23)(H,22,24)/t17-/m1/s1
InChIKeyZAXOUMFSDCVBLP-QGZVFWFLSA-N
XLogP2.47
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[2-[(2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoyl]oxyacetyl]amino]benzoate with MolForge

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Related Compounds

[2-(4-methoxyanilino)-2-oxoethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8556562
[2-(4-chloroanilino)-2-oxoethyl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8556880
[2-(4-tert-butylanilino)-2-oxoethyl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8556430
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 46818671
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 9065302
[2-(3-ethylanilino)-2-oxoethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 46818777
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8556897
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8557408
[2-(2-acetylanilino)-2-oxoethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8557606
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8556804
[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate
CID 46815212
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate
CID 30118695

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoyl]oxyacetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoyl]oxyacetyl]amino]benzoate (CID 8556854) is methyl 4-[[2-[(2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoyl]oxyacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoyl]oxyacetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoyl]oxyacetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)COC(=O)[C@H](NC(=O)c2cccs2)C(C)C)cc1.
What is the InChIKey of methyl 4-[[2-[(2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoyl]oxyacetyl]amino]benzoate?
The InChIKey is ZAXOUMFSDCVBLP-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-12(2)17(22-18(24)15-5-4-10-29-15)20(26)28-11-16(23)21-14-8-6-13(7-9-14)19(25)27-3/h4-10,12,17H,11H2,1-3H3,(H,21,23)(H,22,24)/t17-/m1/s1.
What are the key properties of methyl 4-[[2-[(2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoyl]oxyacetyl]amino]benzoate?
methyl 4-[[2-[(2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoyl]oxyacetyl]amino]benzoate has a molecular weight of 418.47 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoyl]oxyacetyl]amino]benzoate is sourced from PubChem (CID 8556854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).