4-methylsulfonyl-2-[(2-propylpyrrolidine-2-carbonyl)amino]butanoic acid

C13H24N2O5S — CID 106974810

IUPAC4-methylsulfonyl-2-[(2-propylpyrrolidine-2-carbonyl)amino]butanoic acid
SMILESCCCC1(C(=O)NC(CCS(C)(=O)=O)C(=O)O)CCCN1
InChIInChI=1S/C13H24N2O5S/c1-3-6-13(7-4-8-14-13)12(18)15-10(11(16)17)5-9-21(2,19)20/h10,14H,3-9H2,1-2H3,(H,15,18)(H,16,17)
InChIKeySVRXKISHUSXQMF-UHFFFAOYSA-N
MW320.41 g/mol
LogP-0.09
Rot. Bonds8

About 4-methylsulfonyl-2-[(2-propylpyrrolidine-2-carbonyl)amino]butanoic acid

4-methylsulfonyl-2-[(2-propylpyrrolidine-2-carbonyl)amino]butanoic acid (PubChem CID 106974810) has the molecular formula C13H24N2O5S and a molecular weight of 320.41 g/mol. Its IUPAC name is 4-methylsulfonyl-2-[(2-propylpyrrolidine-2-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-methylsulfonyl-2-[(2-propylpyrrolidine-2-carbonyl)amino]butanoic acid
PubChem CID106974810
Molecular FormulaC13H24N2O5S
Molecular Weight320.41 g/mol
Exact Mass320.14
IUPAC Name4-methylsulfonyl-2-[(2-propylpyrrolidine-2-carbonyl)amino]butanoic acid
SMILESCCCC1(C(=O)NC(CCS(C)(=O)=O)C(=O)O)CCCN1
InChIInChI=1S/C13H24N2O5S/c1-3-6-13(7-4-8-14-13)12(18)15-10(11(16)17)5-9-21(2,19)20/h10,14H,3-9H2,1-2H3,(H,15,18)(H,16,17)
InChIKeySVRXKISHUSXQMF-UHFFFAOYSA-N
XLogP-0.09
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-2-[(2-propylpyrrolidine-2-carbonyl)amino]butanoic acid?
The IUPAC name of 4-methylsulfonyl-2-[(2-propylpyrrolidine-2-carbonyl)amino]butanoic acid (CID 106974810) is 4-methylsulfonyl-2-[(2-propylpyrrolidine-2-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-methylsulfonyl-2-[(2-propylpyrrolidine-2-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-methylsulfonyl-2-[(2-propylpyrrolidine-2-carbonyl)amino]butanoic acid is CCCC1(C(=O)NC(CCS(C)(=O)=O)C(=O)O)CCCN1.
What is the InChIKey of 4-methylsulfonyl-2-[(2-propylpyrrolidine-2-carbonyl)amino]butanoic acid?
The InChIKey is SVRXKISHUSXQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O5S/c1-3-6-13(7-4-8-14-13)12(18)15-10(11(16)17)5-9-21(2,19)20/h10,14H,3-9H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of 4-methylsulfonyl-2-[(2-propylpyrrolidine-2-carbonyl)amino]butanoic acid?
4-methylsulfonyl-2-[(2-propylpyrrolidine-2-carbonyl)amino]butanoic acid has a molecular weight of 320.41 g/mol, XLogP of -0.09, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-2-[(2-propylpyrrolidine-2-carbonyl)amino]butanoic acid is sourced from PubChem (CID 106974810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).