3-[(3-carbamoylpyrrolidin-1-yl)sulfonyl-methylamino]propanoic acid

C9H17N3O5S — CID 114081825

IUPAC3-[(3-carbamoylpyrrolidin-1-yl)sulfonyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)S(=O)(=O)N1CCC(C(N)=O)C1
InChIInChI=1S/C9H17N3O5S/c1-11(4-3-8(13)14)18(16,17)12-5-2-7(6-12)9(10)15/h7H,2-6H2,1H3,(H2,10,15)(H,13,14)
InChIKeyOQMNWTUAPLCAKQ-UHFFFAOYSA-N
MW279.32 g/mol
LogP-1.56
Rot. Bonds6

About 3-[(3-carbamoylpyrrolidin-1-yl)sulfonyl-methylamino]propanoic acid

3-[(3-carbamoylpyrrolidin-1-yl)sulfonyl-methylamino]propanoic acid (PubChem CID 114081825) has the molecular formula C9H17N3O5S and a molecular weight of 279.32 g/mol. Its IUPAC name is 3-[(3-carbamoylpyrrolidin-1-yl)sulfonyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3-carbamoylpyrrolidin-1-yl)sulfonyl-methylamino]propanoic acid
PubChem CID114081825
Molecular FormulaC9H17N3O5S
Molecular Weight279.32 g/mol
Exact Mass279.09
IUPAC Name3-[(3-carbamoylpyrrolidin-1-yl)sulfonyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)S(=O)(=O)N1CCC(C(N)=O)C1
InChIInChI=1S/C9H17N3O5S/c1-11(4-3-8(13)14)18(16,17)12-5-2-7(6-12)9(10)15/h7H,2-6H2,1H3,(H2,10,15)(H,13,14)
InChIKeyOQMNWTUAPLCAKQ-UHFFFAOYSA-N
XLogP-1.56
TPSA121.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 5-1.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-carbamoylpyrrolidin-1-yl)sulfonyl-methylamino]propanoic acid?
The IUPAC name of 3-[(3-carbamoylpyrrolidin-1-yl)sulfonyl-methylamino]propanoic acid (CID 114081825) is 3-[(3-carbamoylpyrrolidin-1-yl)sulfonyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(3-carbamoylpyrrolidin-1-yl)sulfonyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(3-carbamoylpyrrolidin-1-yl)sulfonyl-methylamino]propanoic acid is CN(CCC(=O)O)S(=O)(=O)N1CCC(C(N)=O)C1.
What is the InChIKey of 3-[(3-carbamoylpyrrolidin-1-yl)sulfonyl-methylamino]propanoic acid?
The InChIKey is OQMNWTUAPLCAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O5S/c1-11(4-3-8(13)14)18(16,17)12-5-2-7(6-12)9(10)15/h7H,2-6H2,1H3,(H2,10,15)(H,13,14).
What are the key properties of 3-[(3-carbamoylpyrrolidin-1-yl)sulfonyl-methylamino]propanoic acid?
3-[(3-carbamoylpyrrolidin-1-yl)sulfonyl-methylamino]propanoic acid has a molecular weight of 279.32 g/mol, XLogP of -1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-carbamoylpyrrolidin-1-yl)sulfonyl-methylamino]propanoic acid is sourced from PubChem (CID 114081825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).