2-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid

C12H20N2O6S — CID 43358801

IUPAC2-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid
SMILESCCN1CC(C(=O)NC(CCS(C)(=O)=O)C(=O)O)CC1=O
InChIInChI=1S/C12H20N2O6S/c1-3-14-7-8(6-10(14)15)11(16)13-9(12(17)18)4-5-21(2,19)20/h8-9H,3-7H2,1-2H3,(H,13,16)(H,17,18)
InChIKeyBXKLZIGPASRNRI-UHFFFAOYSA-N
MW320.37 g/mol
LogP-1.14
Rot. Bonds7

About 2-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid

2-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid (PubChem CID 43358801) has the molecular formula C12H20N2O6S and a molecular weight of 320.37 g/mol. Its IUPAC name is 2-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid
PubChem CID43358801
Molecular FormulaC12H20N2O6S
Molecular Weight320.37 g/mol
Exact Mass320.10
IUPAC Name2-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid
SMILESCCN1CC(C(=O)NC(CCS(C)(=O)=O)C(=O)O)CC1=O
InChIInChI=1S/C12H20N2O6S/c1-3-14-7-8(6-10(14)15)11(16)13-9(12(17)18)4-5-21(2,19)20/h8-9H,3-7H2,1-2H3,(H,13,16)(H,17,18)
InChIKeyBXKLZIGPASRNRI-UHFFFAOYSA-N
XLogP-1.14
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 5-1.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid (CID 43358801) is 2-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid is CCN1CC(C(=O)NC(CCS(C)(=O)=O)C(=O)O)CC1=O.
What is the InChIKey of 2-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid?
The InChIKey is BXKLZIGPASRNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O6S/c1-3-14-7-8(6-10(14)15)11(16)13-9(12(17)18)4-5-21(2,19)20/h8-9H,3-7H2,1-2H3,(H,13,16)(H,17,18).
What are the key properties of 2-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid?
2-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid has a molecular weight of 320.37 g/mol, XLogP of -1.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 43358801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).