3-methyl-3-(2-sulfanylpropanoylamino)butanamide

C8H16N2O2S — CID 106098590

IUPAC3-methyl-3-(2-sulfanylpropanoylamino)butanamide
SMILESCC(S)C(=O)NC(C)(C)CC(N)=O
InChIInChI=1S/C8H16N2O2S/c1-5(13)7(12)10-8(2,3)4-6(9)11/h5,13H,4H2,1-3H3,(H2,9,11)(H,10,12)
InChIKeyUUAHFEHWBRRTII-UHFFFAOYSA-N
MW204.30 g/mol
LogP0.07
Rot. Bonds4

About 3-methyl-3-(2-sulfanylpropanoylamino)butanamide

3-methyl-3-(2-sulfanylpropanoylamino)butanamide (PubChem CID 106098590) has the molecular formula C8H16N2O2S and a molecular weight of 204.30 g/mol. Its IUPAC name is 3-methyl-3-(2-sulfanylpropanoylamino)butanamide.

Molecular Properties

Compound Name3-methyl-3-(2-sulfanylpropanoylamino)butanamide
PubChem CID106098590
Molecular FormulaC8H16N2O2S
Molecular Weight204.30 g/mol
Exact Mass204.09
IUPAC Name3-methyl-3-(2-sulfanylpropanoylamino)butanamide
SMILESCC(S)C(=O)NC(C)(C)CC(N)=O
InChIInChI=1S/C8H16N2O2S/c1-5(13)7(12)10-8(2,3)4-6(9)11/h5,13H,4H2,1-3H3,(H2,9,11)(H,10,12)
InChIKeyUUAHFEHWBRRTII-UHFFFAOYSA-N
XLogP0.07
TPSA72.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.30
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(2-sulfanylpropanoylamino)butanamide?
The IUPAC name of 3-methyl-3-(2-sulfanylpropanoylamino)butanamide (CID 106098590) is 3-methyl-3-(2-sulfanylpropanoylamino)butanamide.
What is the SMILES notation for 3-methyl-3-(2-sulfanylpropanoylamino)butanamide?
The canonical SMILES for 3-methyl-3-(2-sulfanylpropanoylamino)butanamide is CC(S)C(=O)NC(C)(C)CC(N)=O.
What is the InChIKey of 3-methyl-3-(2-sulfanylpropanoylamino)butanamide?
The InChIKey is UUAHFEHWBRRTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2S/c1-5(13)7(12)10-8(2,3)4-6(9)11/h5,13H,4H2,1-3H3,(H2,9,11)(H,10,12).
What are the key properties of 3-methyl-3-(2-sulfanylpropanoylamino)butanamide?
3-methyl-3-(2-sulfanylpropanoylamino)butanamide has a molecular weight of 204.30 g/mol, XLogP of 0.07, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(2-sulfanylpropanoylamino)butanamide is sourced from PubChem (CID 106098590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).