2-[(1-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid

C11H20N2O5S — CID 54938693

IUPAC2-[(1-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid
SMILESCN1CCC(C(=O)NC(CCS(C)(=O)=O)C(=O)O)C1
InChIInChI=1S/C11H20N2O5S/c1-13-5-3-8(7-13)10(14)12-9(11(15)16)4-6-19(2,17)18/h8-9H,3-7H2,1-2H3,(H,12,14)(H,15,16)
InChIKeyWYVFCPHJIJJCTO-UHFFFAOYSA-N
MW292.36 g/mol
LogP-1.06
Rot. Bonds6

About 2-[(1-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid

2-[(1-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid (PubChem CID 54938693) has the molecular formula C11H20N2O5S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-[(1-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[(1-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid
PubChem CID54938693
Molecular FormulaC11H20N2O5S
Molecular Weight292.36 g/mol
Exact Mass292.11
IUPAC Name2-[(1-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid
SMILESCN1CCC(C(=O)NC(CCS(C)(=O)=O)C(=O)O)C1
InChIInChI=1S/C11H20N2O5S/c1-13-5-3-8(7-13)10(14)12-9(11(15)16)4-6-19(2,17)18/h8-9H,3-7H2,1-2H3,(H,12,14)(H,15,16)
InChIKeyWYVFCPHJIJJCTO-UHFFFAOYSA-N
XLogP-1.06
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 5-1.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-[(1-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid (CID 54938693) is 2-[(1-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-[(1-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-[(1-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid is CN1CCC(C(=O)NC(CCS(C)(=O)=O)C(=O)O)C1.
What is the InChIKey of 2-[(1-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid?
The InChIKey is WYVFCPHJIJJCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O5S/c1-13-5-3-8(7-13)10(14)12-9(11(15)16)4-6-19(2,17)18/h8-9H,3-7H2,1-2H3,(H,12,14)(H,15,16).
What are the key properties of 2-[(1-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid?
2-[(1-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid has a molecular weight of 292.36 g/mol, XLogP of -1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 54938693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).