2-[2-[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethylsulfanyl]acetic acid

C16H20N2O4S — CID 119242612

IUPAC2-[2-[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethylsulfanyl]acetic acid
SMILESCc1ccc(N2CC(C(=O)NCCSCC(=O)O)CC2=O)cc1
InChIInChI=1S/C16H20N2O4S/c1-11-2-4-13(5-3-11)18-9-12(8-14(18)19)16(22)17-6-7-23-10-15(20)21/h2-5,12H,6-10H2,1H3,(H,17,22)(H,20,21)
InChIKeyASWJSEVARXJNNU-UHFFFAOYSA-N
MW336.41 g/mol
LogP1.28
Rot. Bonds7

About 2-[2-[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethylsulfanyl]acetic acid

2-[2-[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethylsulfanyl]acetic acid (PubChem CID 119242612) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is 2-[2-[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethylsulfanyl]acetic acid
PubChem CID119242612
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name2-[2-[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethylsulfanyl]acetic acid
SMILESCc1ccc(N2CC(C(=O)NCCSCC(=O)O)CC2=O)cc1
InChIInChI=1S/C16H20N2O4S/c1-11-2-4-13(5-3-11)18-9-12(8-14(18)19)16(22)17-6-7-23-10-15(20)21/h2-5,12H,6-10H2,1H3,(H,17,22)(H,20,21)
InChIKeyASWJSEVARXJNNU-UHFFFAOYSA-N
XLogP1.28
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.28
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

(3S)-N-(2-acetamidoethyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 30595729
6-[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]hexanoic acid
CID 108793604
1-(4-methylphenyl)-N-octyl-5-oxopyrrolidine-3-carboxamide
CID 108793622
1-(4-methylphenyl)-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 51154055
1-(4-methylphenyl)-5-oxo-N-(3-phenylprop-2-ynyl)pyrrolidine-3-carboxamide
CID 51332420
(3R)-1-(4-methylphenyl)-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide
CID 2266184
2-[2-[[1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethylsulfanyl]acetic acid
CID 119241557
(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 778085
N-[4-(4-methylphenyl)butyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 110627914
N-[3-(2-methoxyethoxy)propyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 134029726
5-[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]pentanoic acid
CID 119234133
(3R)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 39968150

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethylsulfanyl]acetic acid (CID 119242612) is 2-[2-[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethylsulfanyl]acetic acid is Cc1ccc(N2CC(C(=O)NCCSCC(=O)O)CC2=O)cc1.
What is the InChIKey of 2-[2-[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethylsulfanyl]acetic acid?
The InChIKey is ASWJSEVARXJNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-11-2-4-13(5-3-11)18-9-12(8-14(18)19)16(22)17-6-7-23-10-15(20)21/h2-5,12H,6-10H2,1H3,(H,17,22)(H,20,21).
What are the key properties of 2-[2-[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethylsulfanyl]acetic acid?
2-[2-[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethylsulfanyl]acetic acid has a molecular weight of 336.41 g/mol, XLogP of 1.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119242612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).