[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate

C20H21N3O4S — CID 9065302

IUPAC[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
SMILESCC(C)[C@@H](NC(=O)c1cccs1)C(=O)OCC(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C20H21N3O4S/c1-13(2)18(23-19(25)16-4-3-11-28-16)20(26)27-12-17(24)22-15-7-5-14(6-8-15)9-10-21/h3-8,11,13,18H,9,12H2,1-2H3,(H,22,24)(H,23,25)/t18-/m1/s1
InChIKeyQUGKAACVQFGWBH-GOSISDBHSA-N
MW399.47 g/mol
LogP2.75
Rot. Bonds8

About [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate

[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate (PubChem CID 9065302) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate.

Molecular Properties

Compound Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
PubChem CID9065302
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
SMILESCC(C)[C@@H](NC(=O)c1cccs1)C(=O)OCC(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C20H21N3O4S/c1-13(2)18(23-19(25)16-4-3-11-28-16)20(26)27-12-17(24)22-15-7-5-14(6-8-15)9-10-21/h3-8,11,13,18H,9,12H2,1-2H3,(H,22,24)(H,23,25)/t18-/m1/s1
InChIKeyQUGKAACVQFGWBH-GOSISDBHSA-N
XLogP2.75
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate with MolForge

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Related Compounds

[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-(4-methoxyanilino)-2-oxoethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8556562
methyl 4-[[2-[(2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoyl]oxyacetyl]amino]benzoate
CID 8556854
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 46818671
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methylpropanoate
CID 8860626
[2-(3-ethylanilino)-2-oxoethyl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 46818777
N-[4-(cyanomethyl)phenyl]thiophene-2-carboxamide
CID 574246
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8556897
[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-(2-ethyl-6-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8557408

Frequently Asked Questions

What is the IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate?
The IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate (CID 9065302) is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate.
What is the SMILES notation for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate?
The canonical SMILES for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate is CC(C)[C@@H](NC(=O)c1cccs1)C(=O)OCC(=O)Nc1ccc(CC#N)cc1.
What is the InChIKey of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate?
The InChIKey is QUGKAACVQFGWBH-GOSISDBHSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-13(2)18(23-19(25)16-4-3-11-28-16)20(26)27-12-17(24)22-15-7-5-14(6-8-15)9-10-21/h3-8,11,13,18H,9,12H2,1-2H3,(H,22,24)(H,23,25)/t18-/m1/s1.
What are the key properties of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate?
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate has a molecular weight of 399.47 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate is sourced from PubChem (CID 9065302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).