3-methyl-3-[[2-[1-(sulfanylmethyl)cyclopropyl]acetyl]amino]butanamide

C11H20N2O2S — CID 106098596

IUPAC3-methyl-3-[[2-[1-(sulfanylmethyl)cyclopropyl]acetyl]amino]butanamide
SMILESCC(C)(CC(N)=O)NC(=O)CC1(CS)CC1
InChIInChI=1S/C11H20N2O2S/c1-10(2,5-8(12)14)13-9(15)6-11(7-16)3-4-11/h16H,3-7H2,1-2H3,(H2,12,14)(H,13,15)
InChIKeyNRGGHEUYFRTJCD-UHFFFAOYSA-N
MW244.36 g/mol
LogP0.86
Rot. Bonds6

About 3-methyl-3-[[2-[1-(sulfanylmethyl)cyclopropyl]acetyl]amino]butanamide

3-methyl-3-[[2-[1-(sulfanylmethyl)cyclopropyl]acetyl]amino]butanamide (PubChem CID 106098596) has the molecular formula C11H20N2O2S and a molecular weight of 244.36 g/mol. Its IUPAC name is 3-methyl-3-[[2-[1-(sulfanylmethyl)cyclopropyl]acetyl]amino]butanamide.

Molecular Properties

Compound Name3-methyl-3-[[2-[1-(sulfanylmethyl)cyclopropyl]acetyl]amino]butanamide
PubChem CID106098596
Molecular FormulaC11H20N2O2S
Molecular Weight244.36 g/mol
Exact Mass244.12
IUPAC Name3-methyl-3-[[2-[1-(sulfanylmethyl)cyclopropyl]acetyl]amino]butanamide
SMILESCC(C)(CC(N)=O)NC(=O)CC1(CS)CC1
InChIInChI=1S/C11H20N2O2S/c1-10(2,5-8(12)14)13-9(15)6-11(7-16)3-4-11/h16H,3-7H2,1-2H3,(H2,12,14)(H,13,15)
InChIKeyNRGGHEUYFRTJCD-UHFFFAOYSA-N
XLogP0.86
TPSA72.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 50.86
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-[1-(sulfanylmethyl)cyclopropyl]acetyl]amino]butanamide?
The IUPAC name of 3-methyl-3-[[2-[1-(sulfanylmethyl)cyclopropyl]acetyl]amino]butanamide (CID 106098596) is 3-methyl-3-[[2-[1-(sulfanylmethyl)cyclopropyl]acetyl]amino]butanamide.
What is the SMILES notation for 3-methyl-3-[[2-[1-(sulfanylmethyl)cyclopropyl]acetyl]amino]butanamide?
The canonical SMILES for 3-methyl-3-[[2-[1-(sulfanylmethyl)cyclopropyl]acetyl]amino]butanamide is CC(C)(CC(N)=O)NC(=O)CC1(CS)CC1.
What is the InChIKey of 3-methyl-3-[[2-[1-(sulfanylmethyl)cyclopropyl]acetyl]amino]butanamide?
The InChIKey is NRGGHEUYFRTJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2S/c1-10(2,5-8(12)14)13-9(15)6-11(7-16)3-4-11/h16H,3-7H2,1-2H3,(H2,12,14)(H,13,15).
What are the key properties of 3-methyl-3-[[2-[1-(sulfanylmethyl)cyclopropyl]acetyl]amino]butanamide?
3-methyl-3-[[2-[1-(sulfanylmethyl)cyclopropyl]acetyl]amino]butanamide has a molecular weight of 244.36 g/mol, XLogP of 0.86, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[[2-[1-(sulfanylmethyl)cyclopropyl]acetyl]amino]butanamide is sourced from PubChem (CID 106098596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).