[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate

C20H25N3O6S2 — CID 24523959

IUPAC[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCc1ccc(S(=O)(=O)N[C@H](C(=O)OCC(=O)NC(=O)NCc2cccs2)C(C)C)cc1
InChIInChI=1S/C20H25N3O6S2/c1-13(2)18(23-31(27,28)16-8-6-14(3)7-9-16)19(25)29-12-17(24)22-20(26)21-11-15-5-4-10-30-15/h4-10,13,18,23H,11-12H2,1-3H3,(H2,21,22,24,26)/t18-/m0/s1
InChIKeyDNQMLLMHIZKFNB-SFHVURJKSA-N
MW467.57 g/mol
LogP1.93
Rot. Bonds9

About [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate

[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate (PubChem CID 24523959) has the molecular formula C20H25N3O6S2 and a molecular weight of 467.57 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
PubChem CID24523959
Molecular FormulaC20H25N3O6S2
Molecular Weight467.57 g/mol
Exact Mass467.12
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCc1ccc(S(=O)(=O)N[C@H](C(=O)OCC(=O)NC(=O)NCc2cccs2)C(C)C)cc1
InChIInChI=1S/C20H25N3O6S2/c1-13(2)18(23-31(27,28)16-8-6-14(3)7-9-16)19(25)29-12-17(24)22-20(26)21-11-15-5-4-10-30-15/h4-10,13,18,23H,11-12H2,1-3H3,(H2,21,22,24,26)/t18-/m0/s1
InChIKeyDNQMLLMHIZKFNB-SFHVURJKSA-N
XLogP1.93
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate with MolForge

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Related Compounds

[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 3899296
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate
CID 4687481
[2-(4-methylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606384
(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methyl-N-(thiophen-2-ylmethyl)butanamide
CID 24537811
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 6-methyl-4-oxochromene-2-carboxylate
CID 9381012
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 31801854
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 18283107
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 8939256
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 55443506
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 16591882
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-bromo-5-sulfamoylbenzoate
CID 27271058
methyl (2S)-3-methyl-2-(thiophen-2-ylmethylcarbamoylamino)butanoate
CID 663465

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate (CID 24523959) is [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate is Cc1ccc(S(=O)(=O)N[C@H](C(=O)OCC(=O)NC(=O)NCc2cccs2)C(C)C)cc1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate?
The InChIKey is DNQMLLMHIZKFNB-SFHVURJKSA-N. The full InChI is InChI=1S/C20H25N3O6S2/c1-13(2)18(23-31(27,28)16-8-6-14(3)7-9-16)19(25)29-12-17(24)22-20(26)21-11-15-5-4-10-30-15/h4-10,13,18,23H,11-12H2,1-3H3,(H2,21,22,24,26)/t18-/m0/s1.
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate?
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate has a molecular weight of 467.57 g/mol, XLogP of 1.93, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate is sourced from PubChem (CID 24523959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).