2-[[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]-(2-methylpropyl)amino]acetic acid

C18H22N2O5 — CID 119193376

IUPAC2-[[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]-(2-methylpropyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C(=O)c1ccc(CC2CC(=O)NC2=O)cc1
InChIInChI=1S/C18H22N2O5/c1-11(2)9-20(10-16(22)23)18(25)13-5-3-12(4-6-13)7-14-8-15(21)19-17(14)24/h3-6,11,14H,7-10H2,1-2H3,(H,22,23)(H,19,21,24)
InChIKeyNWCIIDXIAFAILL-UHFFFAOYSA-N
MW346.38 g/mol
LogP1.07
Rot. Bonds7

About 2-[[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]-(2-methylpropyl)amino]acetic acid

2-[[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]-(2-methylpropyl)amino]acetic acid (PubChem CID 119193376) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is 2-[[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]-(2-methylpropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]-(2-methylpropyl)amino]acetic acid
PubChem CID119193376
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name2-[[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]-(2-methylpropyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C(=O)c1ccc(CC2CC(=O)NC2=O)cc1
InChIInChI=1S/C18H22N2O5/c1-11(2)9-20(10-16(22)23)18(25)13-5-3-12(4-6-13)7-14-8-15(21)19-17(14)24/h3-6,11,14H,7-10H2,1-2H3,(H,22,23)(H,19,21,24)
InChIKeyNWCIIDXIAFAILL-UHFFFAOYSA-N
XLogP1.07
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]-(2-methylpropyl)amino]acetic acid?
The IUPAC name of 2-[[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]-(2-methylpropyl)amino]acetic acid (CID 119193376) is 2-[[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]-(2-methylpropyl)amino]acetic acid.
What is the SMILES notation for 2-[[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]-(2-methylpropyl)amino]acetic acid?
The canonical SMILES for 2-[[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]-(2-methylpropyl)amino]acetic acid is CC(C)CN(CC(=O)O)C(=O)c1ccc(CC2CC(=O)NC2=O)cc1.
What is the InChIKey of 2-[[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]-(2-methylpropyl)amino]acetic acid?
The InChIKey is NWCIIDXIAFAILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-11(2)9-20(10-16(22)23)18(25)13-5-3-12(4-6-13)7-14-8-15(21)19-17(14)24/h3-6,11,14H,7-10H2,1-2H3,(H,22,23)(H,19,21,24).
What are the key properties of 2-[[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]-(2-methylpropyl)amino]acetic acid?
2-[[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]-(2-methylpropyl)amino]acetic acid has a molecular weight of 346.38 g/mol, XLogP of 1.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]-(2-methylpropyl)amino]acetic acid is sourced from PubChem (CID 119193376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).