3-methyl-3-(propan-2-ylsulfonylamino)butanoic acid

C8H17NO4S — CID 64701537

IUPAC3-methyl-3-(propan-2-ylsulfonylamino)butanoic acid
SMILESCC(C)S(=O)(=O)NC(C)(C)CC(=O)O
InChIInChI=1S/C8H17NO4S/c1-6(2)14(12,13)9-8(3,4)5-7(10)11/h6,9H,5H2,1-4H3,(H,10,11)
InChIKeyZNKXHXNPOQAISU-UHFFFAOYSA-N
MW223.29 g/mol
LogP0.57
Rot. Bonds5

About 3-methyl-3-(propan-2-ylsulfonylamino)butanoic acid

3-methyl-3-(propan-2-ylsulfonylamino)butanoic acid (PubChem CID 64701537) has the molecular formula C8H17NO4S and a molecular weight of 223.29 g/mol. Its IUPAC name is 3-methyl-3-(propan-2-ylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-3-(propan-2-ylsulfonylamino)butanoic acid
PubChem CID64701537
Molecular FormulaC8H17NO4S
Molecular Weight223.29 g/mol
Exact Mass223.09
IUPAC Name3-methyl-3-(propan-2-ylsulfonylamino)butanoic acid
SMILESCC(C)S(=O)(=O)NC(C)(C)CC(=O)O
InChIInChI=1S/C8H17NO4S/c1-6(2)14(12,13)9-8(3,4)5-7(10)11/h6,9H,5H2,1-4H3,(H,10,11)
InChIKeyZNKXHXNPOQAISU-UHFFFAOYSA-N
XLogP0.57
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(propan-2-ylsulfonylamino)butanoic acid?
The IUPAC name of 3-methyl-3-(propan-2-ylsulfonylamino)butanoic acid (CID 64701537) is 3-methyl-3-(propan-2-ylsulfonylamino)butanoic acid.
What is the SMILES notation for 3-methyl-3-(propan-2-ylsulfonylamino)butanoic acid?
The canonical SMILES for 3-methyl-3-(propan-2-ylsulfonylamino)butanoic acid is CC(C)S(=O)(=O)NC(C)(C)CC(=O)O.
What is the InChIKey of 3-methyl-3-(propan-2-ylsulfonylamino)butanoic acid?
The InChIKey is ZNKXHXNPOQAISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO4S/c1-6(2)14(12,13)9-8(3,4)5-7(10)11/h6,9H,5H2,1-4H3,(H,10,11).
What are the key properties of 3-methyl-3-(propan-2-ylsulfonylamino)butanoic acid?
3-methyl-3-(propan-2-ylsulfonylamino)butanoic acid has a molecular weight of 223.29 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(propan-2-ylsulfonylamino)butanoic acid is sourced from PubChem (CID 64701537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).