[1-(2-methylpropanoylamino)cyclopropyl]methanesulfonic acid

C8H15NO4S — CID 134415064

IUPAC[1-(2-methylpropanoylamino)cyclopropyl]methanesulfonic acid
SMILESCC(C)C(=O)NC1(CS(=O)(=O)O)CC1
InChIInChI=1S/C8H15NO4S/c1-6(2)7(10)9-8(3-4-8)5-14(11,12)13/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12,13)
InChIKeyQGCGSZAKBFWOBM-UHFFFAOYSA-N
MW221.28 g/mol
LogP0.18
Rot. Bonds4

About [1-(2-methylpropanoylamino)cyclopropyl]methanesulfonic acid

[1-(2-methylpropanoylamino)cyclopropyl]methanesulfonic acid (PubChem CID 134415064) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is [1-(2-methylpropanoylamino)cyclopropyl]methanesulfonic acid.

Molecular Properties

Compound Name[1-(2-methylpropanoylamino)cyclopropyl]methanesulfonic acid
PubChem CID134415064
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Name[1-(2-methylpropanoylamino)cyclopropyl]methanesulfonic acid
SMILESCC(C)C(=O)NC1(CS(=O)(=O)O)CC1
InChIInChI=1S/C8H15NO4S/c1-6(2)7(10)9-8(3-4-8)5-14(11,12)13/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12,13)
InChIKeyQGCGSZAKBFWOBM-UHFFFAOYSA-N
XLogP0.18
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2-methylpropanoylamino)cyclopropyl]methanesulfonic acid?
The IUPAC name of [1-(2-methylpropanoylamino)cyclopropyl]methanesulfonic acid (CID 134415064) is [1-(2-methylpropanoylamino)cyclopropyl]methanesulfonic acid.
What is the SMILES notation for [1-(2-methylpropanoylamino)cyclopropyl]methanesulfonic acid?
The canonical SMILES for [1-(2-methylpropanoylamino)cyclopropyl]methanesulfonic acid is CC(C)C(=O)NC1(CS(=O)(=O)O)CC1.
What is the InChIKey of [1-(2-methylpropanoylamino)cyclopropyl]methanesulfonic acid?
The InChIKey is QGCGSZAKBFWOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-6(2)7(10)9-8(3-4-8)5-14(11,12)13/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12,13).
What are the key properties of [1-(2-methylpropanoylamino)cyclopropyl]methanesulfonic acid?
[1-(2-methylpropanoylamino)cyclopropyl]methanesulfonic acid has a molecular weight of 221.28 g/mol, XLogP of 0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylpropanoylamino)cyclopropyl]methanesulfonic acid is sourced from PubChem (CID 134415064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).