[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium

C21H28N3OS+ — CID 8769233

IUPAC[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
SMILESCCc1ccc([C@H]([NH2+]CC(=O)N[C@](C)(C#N)C(C)C)c2cccs2)cc1
InChIInChI=1S/C21H27N3OS/c1-5-16-8-10-17(11-9-16)20(18-7-6-12-26-18)23-13-19(25)24-21(4,14-22)15(2)3/h6-12,15,20,23H,5,13H2,1-4H3,(H,24,25)/p+1/t20-,21+/m0/s1
InChIKeyZXFBWJJAIFZIGI-LEWJYISDSA-O
MW370.54 g/mol
LogP3.02
Rot. Bonds8

About [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium

[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium (PubChem CID 8769233) has the molecular formula C21H28N3OS+ and a molecular weight of 370.54 g/mol. Its IUPAC name is [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium.

Molecular Properties

Compound Name[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
PubChem CID8769233
Molecular FormulaC21H28N3OS+
Molecular Weight370.54 g/mol
Exact Mass370.19
IUPAC Name[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
SMILESCCc1ccc([C@H]([NH2+]CC(=O)N[C@](C)(C#N)C(C)C)c2cccs2)cc1
InChIInChI=1S/C21H27N3OS/c1-5-16-8-10-17(11-9-16)20(18-7-6-12-26-18)23-13-19(25)24-21(4,14-22)15(2)3/h6-12,15,20,23H,5,13H2,1-4H3,(H,24,25)/p+1/t20-,21+/m0/s1
InChIKeyZXFBWJJAIFZIGI-LEWJYISDSA-O
XLogP3.02
TPSA69.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium with MolForge

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Related Compounds

[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]azanium
CID 8720072
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]azanium
CID 9136272
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 8863996
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 8864004
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 9051298
[2-(2-chloroanilino)-2-oxoethyl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
CID 8768993
[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-(4-nitroanilino)-2-oxoethyl]azanium
CID 8769107
[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]azanium
CID 8769341
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
CID 8769422
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium
CID 9132199
[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]azanium
CID 9126315
[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]azanium
CID 8769170

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium?
The IUPAC name of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium (CID 8769233) is [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium.
What is the SMILES notation for [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium?
The canonical SMILES for [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium is CCc1ccc([C@H]([NH2+]CC(=O)N[C@](C)(C#N)C(C)C)c2cccs2)cc1.
What is the InChIKey of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium?
The InChIKey is ZXFBWJJAIFZIGI-LEWJYISDSA-O. The full InChI is InChI=1S/C21H27N3OS/c1-5-16-8-10-17(11-9-16)20(18-7-6-12-26-18)23-13-19(25)24-21(4,14-22)15(2)3/h6-12,15,20,23H,5,13H2,1-4H3,(H,24,25)/p+1/t20-,21+/m0/s1.
What are the key properties of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium?
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium has a molecular weight of 370.54 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium is sourced from PubChem (CID 8769233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).