3-[cyclopropanecarbonyl(methyl)amino]-3-methylbutane-2-sulfonic acid

C10H19NO4S — CID 87704505

IUPAC3-[cyclopropanecarbonyl(methyl)amino]-3-methylbutane-2-sulfonic acid
SMILESCC(C(C)(C)N(C)C(=O)C1CC1)S(=O)(=O)O
InChIInChI=1S/C10H19NO4S/c1-7(16(13,14)15)10(2,3)11(4)9(12)8-5-6-8/h7-8H,5-6H2,1-4H3,(H,13,14,15)
InChIKeySHNAFJZGTFYRMC-UHFFFAOYSA-N
MW249.33 g/mol
LogP0.91
Rot. Bonds4

About 3-[cyclopropanecarbonyl(methyl)amino]-3-methylbutane-2-sulfonic acid

3-[cyclopropanecarbonyl(methyl)amino]-3-methylbutane-2-sulfonic acid (PubChem CID 87704505) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is 3-[cyclopropanecarbonyl(methyl)amino]-3-methylbutane-2-sulfonic acid.

Molecular Properties

Compound Name3-[cyclopropanecarbonyl(methyl)amino]-3-methylbutane-2-sulfonic acid
PubChem CID87704505
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name3-[cyclopropanecarbonyl(methyl)amino]-3-methylbutane-2-sulfonic acid
SMILESCC(C(C)(C)N(C)C(=O)C1CC1)S(=O)(=O)O
InChIInChI=1S/C10H19NO4S/c1-7(16(13,14)15)10(2,3)11(4)9(12)8-5-6-8/h7-8H,5-6H2,1-4H3,(H,13,14,15)
InChIKeySHNAFJZGTFYRMC-UHFFFAOYSA-N
XLogP0.91
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 50.91
H-Bond Donors ≤ 51
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 3-[cyclopropanecarbonyl(methyl)amino]-3-methylbutane-2-sulfonic acid?
The IUPAC name of 3-[cyclopropanecarbonyl(methyl)amino]-3-methylbutane-2-sulfonic acid (CID 87704505) is 3-[cyclopropanecarbonyl(methyl)amino]-3-methylbutane-2-sulfonic acid.
What is the SMILES notation for 3-[cyclopropanecarbonyl(methyl)amino]-3-methylbutane-2-sulfonic acid?
The canonical SMILES for 3-[cyclopropanecarbonyl(methyl)amino]-3-methylbutane-2-sulfonic acid is CC(C(C)(C)N(C)C(=O)C1CC1)S(=O)(=O)O.
What is the InChIKey of 3-[cyclopropanecarbonyl(methyl)amino]-3-methylbutane-2-sulfonic acid?
The InChIKey is SHNAFJZGTFYRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-7(16(13,14)15)10(2,3)11(4)9(12)8-5-6-8/h7-8H,5-6H2,1-4H3,(H,13,14,15).
What are the key properties of 3-[cyclopropanecarbonyl(methyl)amino]-3-methylbutane-2-sulfonic acid?
3-[cyclopropanecarbonyl(methyl)amino]-3-methylbutane-2-sulfonic acid has a molecular weight of 249.33 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropanecarbonyl(methyl)amino]-3-methylbutane-2-sulfonic acid is sourced from PubChem (CID 87704505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).