5-[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]pentanoic acid

C17H22N2O4S — CID 119234133

IUPAC5-[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]pentanoic acid
SMILESCSc1ccc(N2CC(C(=O)NCCCCC(=O)O)CC2=O)cc1
InChIInChI=1S/C17H22N2O4S/c1-24-14-7-5-13(6-8-14)19-11-12(10-15(19)20)17(23)18-9-3-2-4-16(21)22/h5-8,12H,2-4,9-11H2,1H3,(H,18,23)(H,21,22)
InChIKeyIBRGMJJDTJSPGJ-UHFFFAOYSA-N
MW350.44 g/mol
LogP2.13
Rot. Bonds8

About 5-[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]pentanoic acid

5-[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]pentanoic acid (PubChem CID 119234133) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is 5-[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]pentanoic acid
PubChem CID119234133
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name5-[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]pentanoic acid
SMILESCSc1ccc(N2CC(C(=O)NCCCCC(=O)O)CC2=O)cc1
InChIInChI=1S/C17H22N2O4S/c1-24-14-7-5-13(6-8-14)19-11-12(10-15(19)20)17(23)18-9-3-2-4-16(21)22/h5-8,12H,2-4,9-11H2,1H3,(H,18,23)(H,21,22)
InChIKeyIBRGMJJDTJSPGJ-UHFFFAOYSA-N
XLogP2.13
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]hexanoic acid
CID 108793604
5-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]pentanoic acid
CID 119234476
N-(2-hydroxyethyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 78845505
1-(4-methylsulfanylphenyl)-N-(4-morpholin-4-ylbutyl)-5-oxopyrrolidine-3-carboxamide
CID 55742273
(3S)-N-[3-(4-methylpiperazin-1-yl)propyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51932666
7-[[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]heptanoic acid
CID 120524006
N,1-bis(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55544056
N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42943937
1-(4-fluorophenyl)-N-heptyl-5-oxopyrrolidine-3-carboxamide
CID 17310603
4-[[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 119136577
N-hexyl-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 17080521
N-[2-(4-fluorophenoxy)ethyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46599827

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]pentanoic acid?
The IUPAC name of 5-[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]pentanoic acid (CID 119234133) is 5-[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]pentanoic acid.
What is the SMILES notation for 5-[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]pentanoic acid?
The canonical SMILES for 5-[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]pentanoic acid is CSc1ccc(N2CC(C(=O)NCCCCC(=O)O)CC2=O)cc1.
What is the InChIKey of 5-[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]pentanoic acid?
The InChIKey is IBRGMJJDTJSPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-24-14-7-5-13(6-8-14)19-11-12(10-15(19)20)17(23)18-9-3-2-4-16(21)22/h5-8,12H,2-4,9-11H2,1H3,(H,18,23)(H,21,22).
What are the key properties of 5-[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]pentanoic acid?
5-[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]pentanoic acid has a molecular weight of 350.44 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 119234133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).