2-[3-[4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-2,3-dioxopyrrolidin-1-yl]propanoylamino]acetic acid

C18H19Cl2N3O6 — CID 91310424

IUPAC2-[3-[4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-2,3-dioxopyrrolidin-1-yl]propanoylamino]acetic acid
SMILESCN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1CN(CCC(=O)NCC(=O)O)C(=O)C1=O
InChIInChI=1S/C18H19Cl2N3O6/c1-22(8-10-2-3-12(19)13(20)6-10)17(28)11-9-23(18(29)16(11)27)5-4-14(24)21-7-15(25)26/h2-3,6,11H,4-5,7-9H2,1H3,(H,21,24)(H,25,26)
InChIKeyHVRCIIYIVWYCPP-UHFFFAOYSA-N
MW444.27 g/mol
LogP0.57
Rot. Bonds8

About 2-[3-[4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-2,3-dioxopyrrolidin-1-yl]propanoylamino]acetic acid

2-[3-[4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-2,3-dioxopyrrolidin-1-yl]propanoylamino]acetic acid (PubChem CID 91310424) has the molecular formula C18H19Cl2N3O6 and a molecular weight of 444.27 g/mol. Its IUPAC name is 2-[3-[4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-2,3-dioxopyrrolidin-1-yl]propanoylamino]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-2,3-dioxopyrrolidin-1-yl]propanoylamino]acetic acid
PubChem CID91310424
Molecular FormulaC18H19Cl2N3O6
Molecular Weight444.27 g/mol
Exact Mass443.07
IUPAC Name2-[3-[4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-2,3-dioxopyrrolidin-1-yl]propanoylamino]acetic acid
SMILESCN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1CN(CCC(=O)NCC(=O)O)C(=O)C1=O
InChIInChI=1S/C18H19Cl2N3O6/c1-22(8-10-2-3-12(19)13(20)6-10)17(28)11-9-23(18(29)16(11)27)5-4-14(24)21-7-15(25)26/h2-3,6,11H,4-5,7-9H2,1H3,(H,21,24)(H,25,26)
InChIKeyHVRCIIYIVWYCPP-UHFFFAOYSA-N
XLogP0.57
TPSA124.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.27
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-1-[4-(methanesulfonamido)-4-oxobutyl]-N-methyl-4,5-dioxopyrrolidine-3-carboxamide
CID 91068498
1-cyclopropyl-N-[(3,4-dichlorophenyl)methyl]-N-methyl-4,5-dioxopyrrolidine-3-carboxamide
CID 91500804
3-[4-[3-(3,4-dichlorophenyl)propylcarbamoyl]-2,3-dioxopyrrolidin-1-yl]propanoic acid
CID 123627439
N-[(4-fluorophenyl)methyl]-N-methyl-4,5-dioxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 91460941
N-[3-(3,4-dichlorophenyl)propyl]-1-[3-(N-methylanilino)propyl]-4,5-dioxopyrrolidine-3-carboxamide
CID 123837768
N-[(3,5-dichlorophenyl)methyl]-N,1-dimethyl-4,5-dioxopyrrolidine-3-carboxamide
CID 90923086
2-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120976691
N-[(3,4-dichlorophenyl)methyl]-4-hydroxy-1-(2-hydroxyethyl)-N-methyl-5-oxo-2H-pyrrole-3-carboxamide
CID 54704636
methyl 5-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]pentanoate
CID 142849014
N-[4-(3,4-dichlorophenyl)butan-2-yl]-1-[3-(N-methylanilino)propyl]-4,5-dioxopyrrolidine-3-carboxamide
CID 123426434
4-[[(3,4-dichlorophenyl)methyl-methylcarbamoyl]amino]butanoic acid
CID 122021758
5-chloro-N-[(3,4-dichlorophenyl)methyl]-N-methylfuran-2-carboxamide
CID 103601901

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-2,3-dioxopyrrolidin-1-yl]propanoylamino]acetic acid?
The IUPAC name of 2-[3-[4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-2,3-dioxopyrrolidin-1-yl]propanoylamino]acetic acid (CID 91310424) is 2-[3-[4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-2,3-dioxopyrrolidin-1-yl]propanoylamino]acetic acid.
What is the SMILES notation for 2-[3-[4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-2,3-dioxopyrrolidin-1-yl]propanoylamino]acetic acid?
The canonical SMILES for 2-[3-[4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-2,3-dioxopyrrolidin-1-yl]propanoylamino]acetic acid is CN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1CN(CCC(=O)NCC(=O)O)C(=O)C1=O.
What is the InChIKey of 2-[3-[4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-2,3-dioxopyrrolidin-1-yl]propanoylamino]acetic acid?
The InChIKey is HVRCIIYIVWYCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O6/c1-22(8-10-2-3-12(19)13(20)6-10)17(28)11-9-23(18(29)16(11)27)5-4-14(24)21-7-15(25)26/h2-3,6,11H,4-5,7-9H2,1H3,(H,21,24)(H,25,26).
What are the key properties of 2-[3-[4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-2,3-dioxopyrrolidin-1-yl]propanoylamino]acetic acid?
2-[3-[4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-2,3-dioxopyrrolidin-1-yl]propanoylamino]acetic acid has a molecular weight of 444.27 g/mol, XLogP of 0.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-2,3-dioxopyrrolidin-1-yl]propanoylamino]acetic acid is sourced from PubChem (CID 91310424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).