2-[[2-(cyanomethylsulfanyl)acetyl]amino]-2-ethylbutanoic acid

C10H16N2O3S — CID 79806941

IUPAC2-[[2-(cyanomethylsulfanyl)acetyl]amino]-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)CSCC#N)C(=O)O
InChIInChI=1S/C10H16N2O3S/c1-3-10(4-2,9(14)15)12-8(13)7-16-6-5-11/h3-4,6-7H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyVUBUJSMUBKTWSP-UHFFFAOYSA-N
MW244.32 g/mol
LogP1.00
Rot. Bonds7

About 2-[[2-(cyanomethylsulfanyl)acetyl]amino]-2-ethylbutanoic acid

2-[[2-(cyanomethylsulfanyl)acetyl]amino]-2-ethylbutanoic acid (PubChem CID 79806941) has the molecular formula C10H16N2O3S and a molecular weight of 244.32 g/mol. Its IUPAC name is 2-[[2-(cyanomethylsulfanyl)acetyl]amino]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(cyanomethylsulfanyl)acetyl]amino]-2-ethylbutanoic acid
PubChem CID79806941
Molecular FormulaC10H16N2O3S
Molecular Weight244.32 g/mol
Exact Mass244.09
IUPAC Name2-[[2-(cyanomethylsulfanyl)acetyl]amino]-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)CSCC#N)C(=O)O
InChIInChI=1S/C10H16N2O3S/c1-3-10(4-2,9(14)15)12-8(13)7-16-6-5-11/h3-4,6-7H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyVUBUJSMUBKTWSP-UHFFFAOYSA-N
XLogP1.00
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(cyanomethylsulfanyl)acetohydrazide
CID 43348499
2-(cyanomethylamino)-2-ethylbutanoic acid
CID 79810338
(2R)-2-[[2-(cyanomethylsulfanyl)acetyl]amino]propanoic acid
CID 78972935
(2S)-2-[[2-(cyanomethylsulfanyl)acetyl]amino]propanoic acid
CID 61131350
2-[[2-(cyanomethylsulfanyl)acetyl]amino]propanoic acid
CID 43355391
methyl 2-[[2-(cyanomethylsulfanyl)acetyl]amino]acetate
CID 43431550
2-(cyanomethylsulfanyl)-N-[(2R)-1-hydroxybutan-2-yl]acetamide
CID 103919822
3-[[[2-(cyanomethylsulfanyl)acetyl]amino]methyl]pentanoic acid
CID 81065670
2-[[2-(tert-butylamino)acetyl]amino]-2-ethylbutanoic acid
CID 79803868
2-[(2-ethoxyacetyl)amino]-2-ethylbutanoic acid
CID 79806522
2-[[2-(cyanomethylsulfanyl)acetyl]amino]oxyacetic acid
CID 63915341
2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-2-ethylbutanoic acid
CID 79806357

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyanomethylsulfanyl)acetyl]amino]-2-ethylbutanoic acid?
The IUPAC name of 2-[[2-(cyanomethylsulfanyl)acetyl]amino]-2-ethylbutanoic acid (CID 79806941) is 2-[[2-(cyanomethylsulfanyl)acetyl]amino]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[2-(cyanomethylsulfanyl)acetyl]amino]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[2-(cyanomethylsulfanyl)acetyl]amino]-2-ethylbutanoic acid is CCC(CC)(NC(=O)CSCC#N)C(=O)O.
What is the InChIKey of 2-[[2-(cyanomethylsulfanyl)acetyl]amino]-2-ethylbutanoic acid?
The InChIKey is VUBUJSMUBKTWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3S/c1-3-10(4-2,9(14)15)12-8(13)7-16-6-5-11/h3-4,6-7H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-[[2-(cyanomethylsulfanyl)acetyl]amino]-2-ethylbutanoic acid?
2-[[2-(cyanomethylsulfanyl)acetyl]amino]-2-ethylbutanoic acid has a molecular weight of 244.32 g/mol, XLogP of 1.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyanomethylsulfanyl)acetyl]amino]-2-ethylbutanoic acid is sourced from PubChem (CID 79806941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).