2-amino-3-(2,2-dimethylpyrrolidin-1-yl)sulfonylpropanoic acid

C9H18N2O4S — CID 70945764

IUPAC2-amino-3-(2,2-dimethylpyrrolidin-1-yl)sulfonylpropanoic acid
SMILESCC1(C)CCCN1S(=O)(=O)CC(N)C(=O)O
InChIInChI=1S/C9H18N2O4S/c1-9(2)4-3-5-11(9)16(14,15)6-7(10)8(12)13/h7H,3-6,10H2,1-2H3,(H,12,13)
InChIKeyJQIVHYAWIHJLAC-UHFFFAOYSA-N
MW250.32 g/mol
LogP-0.40
Rot. Bonds4

About 2-amino-3-(2,2-dimethylpyrrolidin-1-yl)sulfonylpropanoic acid

2-amino-3-(2,2-dimethylpyrrolidin-1-yl)sulfonylpropanoic acid (PubChem CID 70945764) has the molecular formula C9H18N2O4S and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-amino-3-(2,2-dimethylpyrrolidin-1-yl)sulfonylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-(2,2-dimethylpyrrolidin-1-yl)sulfonylpropanoic acid
PubChem CID70945764
Molecular FormulaC9H18N2O4S
Molecular Weight250.32 g/mol
Exact Mass250.10
IUPAC Name2-amino-3-(2,2-dimethylpyrrolidin-1-yl)sulfonylpropanoic acid
SMILESCC1(C)CCCN1S(=O)(=O)CC(N)C(=O)O
InChIInChI=1S/C9H18N2O4S/c1-9(2)4-3-5-11(9)16(14,15)6-7(10)8(12)13/h7H,3-6,10H2,1-2H3,(H,12,13)
InChIKeyJQIVHYAWIHJLAC-UHFFFAOYSA-N
XLogP-0.40
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2,2-dimethylpyrrolidin-1-yl)sulfonylpropanoic acid?
The IUPAC name of 2-amino-3-(2,2-dimethylpyrrolidin-1-yl)sulfonylpropanoic acid (CID 70945764) is 2-amino-3-(2,2-dimethylpyrrolidin-1-yl)sulfonylpropanoic acid.
What is the SMILES notation for 2-amino-3-(2,2-dimethylpyrrolidin-1-yl)sulfonylpropanoic acid?
The canonical SMILES for 2-amino-3-(2,2-dimethylpyrrolidin-1-yl)sulfonylpropanoic acid is CC1(C)CCCN1S(=O)(=O)CC(N)C(=O)O.
What is the InChIKey of 2-amino-3-(2,2-dimethylpyrrolidin-1-yl)sulfonylpropanoic acid?
The InChIKey is JQIVHYAWIHJLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4S/c1-9(2)4-3-5-11(9)16(14,15)6-7(10)8(12)13/h7H,3-6,10H2,1-2H3,(H,12,13).
What are the key properties of 2-amino-3-(2,2-dimethylpyrrolidin-1-yl)sulfonylpropanoic acid?
2-amino-3-(2,2-dimethylpyrrolidin-1-yl)sulfonylpropanoic acid has a molecular weight of 250.32 g/mol, XLogP of -0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2,2-dimethylpyrrolidin-1-yl)sulfonylpropanoic acid is sourced from PubChem (CID 70945764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).