2-(4-chlorophenyl)-2-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-propylamino]acetic acid

C25H29ClN2O6 — CID 90014551

IUPAC2-(4-chlorophenyl)-2-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-propylamino]acetic acid
SMILESCCCN(Cc1ccc(OCCN2C(=O)CCC2=O)c(OC)c1)C(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C25H29ClN2O6/c1-3-12-27(24(25(31)32)18-5-7-19(26)8-6-18)16-17-4-9-20(21(15-17)33-2)34-14-13-28-22(29)10-11-23(28)30/h4-9,15,24H,3,10-14,16H2,1-2H3,(H,31,32)
InChIKeyJLCZBCWSSHXTSH-UHFFFAOYSA-N
MW488.97 g/mol
LogP3.91
Rot. Bonds12

About 2-(4-chlorophenyl)-2-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-propylamino]acetic acid

2-(4-chlorophenyl)-2-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-propylamino]acetic acid (PubChem CID 90014551) has the molecular formula C25H29ClN2O6 and a molecular weight of 488.97 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-propylamino]acetic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-propylamino]acetic acid
PubChem CID90014551
Molecular FormulaC25H29ClN2O6
Molecular Weight488.97 g/mol
Exact Mass488.17
IUPAC Name2-(4-chlorophenyl)-2-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-propylamino]acetic acid
SMILESCCCN(Cc1ccc(OCCN2C(=O)CCC2=O)c(OC)c1)C(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C25H29ClN2O6/c1-3-12-27(24(25(31)32)18-5-7-19(26)8-6-18)16-17-4-9-20(21(15-17)33-2)34-14-13-28-22(29)10-11-23(28)30/h4-9,15,24H,3,10-14,16H2,1-2H3,(H,31,32)
InChIKeyJLCZBCWSSHXTSH-UHFFFAOYSA-N
XLogP3.91
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.97
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-propylamino]acetic acid?
The IUPAC name of 2-(4-chlorophenyl)-2-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-propylamino]acetic acid (CID 90014551) is 2-(4-chlorophenyl)-2-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-propylamino]acetic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-2-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-propylamino]acetic acid?
The canonical SMILES for 2-(4-chlorophenyl)-2-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-propylamino]acetic acid is CCCN(Cc1ccc(OCCN2C(=O)CCC2=O)c(OC)c1)C(C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-2-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-propylamino]acetic acid?
The InChIKey is JLCZBCWSSHXTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O6/c1-3-12-27(24(25(31)32)18-5-7-19(26)8-6-18)16-17-4-9-20(21(15-17)33-2)34-14-13-28-22(29)10-11-23(28)30/h4-9,15,24H,3,10-14,16H2,1-2H3,(H,31,32).
What are the key properties of 2-(4-chlorophenyl)-2-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-propylamino]acetic acid?
2-(4-chlorophenyl)-2-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-propylamino]acetic acid has a molecular weight of 488.97 g/mol, XLogP of 3.91, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-propylamino]acetic acid is sourced from PubChem (CID 90014551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).