3-amino-3-propan-2-ylsulfonylpropanoic acid

C6H13NO4S — CID 117037441

IUPAC3-amino-3-propan-2-ylsulfonylpropanoic acid
SMILESCC(C)S(=O)(=O)C(N)CC(=O)O
InChIInChI=1S/C6H13NO4S/c1-4(2)12(10,11)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
InChIKeyORLPMNXZPYLEHD-UHFFFAOYSA-N
MW195.24 g/mol
LogP-0.43
Rot. Bonds4

About 3-amino-3-propan-2-ylsulfonylpropanoic acid

3-amino-3-propan-2-ylsulfonylpropanoic acid (PubChem CID 117037441) has the molecular formula C6H13NO4S and a molecular weight of 195.24 g/mol. Its IUPAC name is 3-amino-3-propan-2-ylsulfonylpropanoic acid.

Molecular Properties

Compound Name3-amino-3-propan-2-ylsulfonylpropanoic acid
PubChem CID117037441
Molecular FormulaC6H13NO4S
Molecular Weight195.24 g/mol
Exact Mass195.06
IUPAC Name3-amino-3-propan-2-ylsulfonylpropanoic acid
SMILESCC(C)S(=O)(=O)C(N)CC(=O)O
InChIInChI=1S/C6H13NO4S/c1-4(2)12(10,11)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
InChIKeyORLPMNXZPYLEHD-UHFFFAOYSA-N
XLogP-0.43
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-propan-2-ylsulfonylpropanoic acid?
The IUPAC name of 3-amino-3-propan-2-ylsulfonylpropanoic acid (CID 117037441) is 3-amino-3-propan-2-ylsulfonylpropanoic acid.
What is the SMILES notation for 3-amino-3-propan-2-ylsulfonylpropanoic acid?
The canonical SMILES for 3-amino-3-propan-2-ylsulfonylpropanoic acid is CC(C)S(=O)(=O)C(N)CC(=O)O.
What is the InChIKey of 3-amino-3-propan-2-ylsulfonylpropanoic acid?
The InChIKey is ORLPMNXZPYLEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO4S/c1-4(2)12(10,11)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9).
What are the key properties of 3-amino-3-propan-2-ylsulfonylpropanoic acid?
3-amino-3-propan-2-ylsulfonylpropanoic acid has a molecular weight of 195.24 g/mol, XLogP of -0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-propan-2-ylsulfonylpropanoic acid is sourced from PubChem (CID 117037441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).