4-[[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid

C19H24N2O5S — CID 120541559

IUPAC4-[[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
SMILESCSc1ccc(N2CC(C(=O)NCC3(C(=O)O)CCOCC3)CC2=O)cc1
InChIInChI=1S/C19H24N2O5S/c1-27-15-4-2-14(3-5-15)21-11-13(10-16(21)22)17(23)20-12-19(18(24)25)6-8-26-9-7-19/h2-5,13H,6-12H2,1H3,(H,20,23)(H,24,25)
InChIKeyTZDLBRUQMSDMKH-UHFFFAOYSA-N
MW392.48 g/mol
LogP1.76
Rot. Bonds6

About 4-[[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid

4-[[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid (PubChem CID 120541559) has the molecular formula C19H24N2O5S and a molecular weight of 392.48 g/mol. Its IUPAC name is 4-[[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
PubChem CID120541559
Molecular FormulaC19H24N2O5S
Molecular Weight392.48 g/mol
Exact Mass392.14
IUPAC Name4-[[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
SMILESCSc1ccc(N2CC(C(=O)NCC3(C(=O)O)CCOCC3)CC2=O)cc1
InChIInChI=1S/C19H24N2O5S/c1-27-15-4-2-14(3-5-15)21-11-13(10-16(21)22)17(23)20-12-19(18(24)25)6-8-26-9-7-19/h2-5,13H,6-12H2,1H3,(H,20,23)(H,24,25)
InChIKeyTZDLBRUQMSDMKH-UHFFFAOYSA-N
XLogP1.76
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid with MolForge

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Related Compounds

4-[[[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120541807
4-[[[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542007
4-[[[1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542267
4-[[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120541802
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-[[4-(dimethylamino)oxan-4-yl]methyl]-1-(4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 124753007
(3S)-1-(4-fluorophenyl)-5-oxo-N-[(4-phenyloxan-4-yl)methyl]pyrrolidine-3-carboxamide
CID 51895433
5-[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]pentanoic acid
CID 119234133
4-[[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 119136577
(3R)-1-(4-methylphenyl)-5-oxo-N-[(4-thiophen-2-yloxan-4-yl)methyl]pyrrolidine-3-carboxamide
CID 51895445
N-[(4-carbamoylphenyl)methyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46560661

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid (CID 120541559) is 4-[[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid is CSc1ccc(N2CC(C(=O)NCC3(C(=O)O)CCOCC3)CC2=O)cc1.
What is the InChIKey of 4-[[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid?
The InChIKey is TZDLBRUQMSDMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5S/c1-27-15-4-2-14(3-5-15)21-11-13(10-16(21)22)17(23)20-12-19(18(24)25)6-8-26-9-7-19/h2-5,13H,6-12H2,1H3,(H,20,23)(H,24,25).
What are the key properties of 4-[[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid?
4-[[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid has a molecular weight of 392.48 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120541559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).