3-methyl-3-(3-sulfanylpropanoylamino)butanamide

C8H16N2O2S — CID 106098589

IUPAC3-methyl-3-(3-sulfanylpropanoylamino)butanamide
SMILESCC(C)(CC(N)=O)NC(=O)CCS
InChIInChI=1S/C8H16N2O2S/c1-8(2,5-6(9)11)10-7(12)3-4-13/h13H,3-5H2,1-2H3,(H2,9,11)(H,10,12)
InChIKeyYKVQPHQAFSGDDL-UHFFFAOYSA-N
MW204.29 g/mol
LogP0.08
Rot. Bonds5

About 3-methyl-3-(3-sulfanylpropanoylamino)butanamide

3-methyl-3-(3-sulfanylpropanoylamino)butanamide (PubChem CID 106098589) has the molecular formula C8H16N2O2S and a molecular weight of 204.29 g/mol. Its IUPAC name is 3-methyl-3-(3-sulfanylpropanoylamino)butanamide.

Molecular Properties

Compound Name3-methyl-3-(3-sulfanylpropanoylamino)butanamide
PubChem CID106098589
Molecular FormulaC8H16N2O2S
Molecular Weight204.29 g/mol
Exact Mass204.09
IUPAC Name3-methyl-3-(3-sulfanylpropanoylamino)butanamide
SMILESCC(C)(CC(N)=O)NC(=O)CCS
InChIInChI=1S/C8H16N2O2S/c1-8(2,5-6(9)11)10-7(12)3-4-13/h13H,3-5H2,1-2H3,(H2,9,11)(H,10,12)
InChIKeyYKVQPHQAFSGDDL-UHFFFAOYSA-N
XLogP0.08
TPSA72.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4,4,8,8,12,12-Hexamethyl-1,5,9-triazacyclododecane-2,6,10-trione
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(2S)-2-amino-N-butanoyl-2-(sulfanylmethyl)butanediamide
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3-methyl-N-(2-methyl-1-sulfanylpropan-2-yl)-3-sulfanylbutanamide
CID 23104694
N-(2-methyl-1-sulfanylpropan-2-yl)-4-sulfanylbutanamide
CID 23104789
CID 59990224
CID 59990224
N-(2-methyl-1-sulfanylpropan-2-yl)-2-sulfanylbutanamide
CID 86074623
2-methyl-N-(2-methyl-1-sulfanylpropan-2-yl)butanamide
CID 88956504
2,2-dimethyl-N-(2-methyl-1-sulfanylbutan-2-yl)propanamide
CID 89041638
N-(2-methyl-1-sulfanylpropan-2-yl)butanamide
CID 89201599
3-acetamido-3-methyl-N-(2-methylbutan-2-yl)butanamide
CID 89360700
N-tert-butyl-2-ethyl-3-sulfanylbutanamide
CID 123936847

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(3-sulfanylpropanoylamino)butanamide?
The IUPAC name of 3-methyl-3-(3-sulfanylpropanoylamino)butanamide (CID 106098589) is 3-methyl-3-(3-sulfanylpropanoylamino)butanamide.
What is the SMILES notation for 3-methyl-3-(3-sulfanylpropanoylamino)butanamide?
The canonical SMILES for 3-methyl-3-(3-sulfanylpropanoylamino)butanamide is CC(C)(CC(N)=O)NC(=O)CCS.
What is the InChIKey of 3-methyl-3-(3-sulfanylpropanoylamino)butanamide?
The InChIKey is YKVQPHQAFSGDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2S/c1-8(2,5-6(9)11)10-7(12)3-4-13/h13H,3-5H2,1-2H3,(H2,9,11)(H,10,12).
What are the key properties of 3-methyl-3-(3-sulfanylpropanoylamino)butanamide?
3-methyl-3-(3-sulfanylpropanoylamino)butanamide has a molecular weight of 204.29 g/mol, XLogP of 0.08, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(3-sulfanylpropanoylamino)butanamide is sourced from PubChem (CID 106098589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).