3-[5-[[2-(4-methylphenoxy)acetyl]amino]-1,3-dioxoisoindol-2-yl]propanoic acid

C20H18N2O6 — CID 2975013

IUPAC3-[5-[[2-(4-methylphenoxy)acetyl]amino]-1,3-dioxoisoindol-2-yl]propanoic acid
SMILESCc1ccc(OCC(=O)Nc2ccc3c(c2)C(=O)N(CCC(=O)O)C3=O)cc1
InChIInChI=1S/C20H18N2O6/c1-12-2-5-14(6-3-12)28-11-17(23)21-13-4-7-15-16(10-13)20(27)22(19(15)26)9-8-18(24)25/h2-7,10H,8-9,11H2,1H3,(H,21,23)(H,24,25)
InChIKeyDQCOIEABTDTEPX-UHFFFAOYSA-N
MW382.37 g/mol
LogP2.08
Rot. Bonds7

About 3-[5-[[2-(4-methylphenoxy)acetyl]amino]-1,3-dioxoisoindol-2-yl]propanoic acid

3-[5-[[2-(4-methylphenoxy)acetyl]amino]-1,3-dioxoisoindol-2-yl]propanoic acid (PubChem CID 2975013) has the molecular formula C20H18N2O6 and a molecular weight of 382.37 g/mol. Its IUPAC name is 3-[5-[[2-(4-methylphenoxy)acetyl]amino]-1,3-dioxoisoindol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[[2-(4-methylphenoxy)acetyl]amino]-1,3-dioxoisoindol-2-yl]propanoic acid
PubChem CID2975013
Molecular FormulaC20H18N2O6
Molecular Weight382.37 g/mol
Exact Mass382.12
IUPAC Name3-[5-[[2-(4-methylphenoxy)acetyl]amino]-1,3-dioxoisoindol-2-yl]propanoic acid
SMILESCc1ccc(OCC(=O)Nc2ccc3c(c2)C(=O)N(CCC(=O)O)C3=O)cc1
InChIInChI=1S/C20H18N2O6/c1-12-2-5-14(6-3-12)28-11-17(23)21-13-4-7-15-16(10-13)20(27)22(19(15)26)9-8-18(24)25/h2-7,10H,8-9,11H2,1H3,(H,21,23)(H,24,25)
InChIKeyDQCOIEABTDTEPX-UHFFFAOYSA-N
XLogP2.08
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[2-(4-methylphenoxy)acetyl]amino]-1,3-dioxoisoindol-2-yl]propanoic acid?
The IUPAC name of 3-[5-[[2-(4-methylphenoxy)acetyl]amino]-1,3-dioxoisoindol-2-yl]propanoic acid (CID 2975013) is 3-[5-[[2-(4-methylphenoxy)acetyl]amino]-1,3-dioxoisoindol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-[[2-(4-methylphenoxy)acetyl]amino]-1,3-dioxoisoindol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-[[2-(4-methylphenoxy)acetyl]amino]-1,3-dioxoisoindol-2-yl]propanoic acid is Cc1ccc(OCC(=O)Nc2ccc3c(c2)C(=O)N(CCC(=O)O)C3=O)cc1.
What is the InChIKey of 3-[5-[[2-(4-methylphenoxy)acetyl]amino]-1,3-dioxoisoindol-2-yl]propanoic acid?
The InChIKey is DQCOIEABTDTEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O6/c1-12-2-5-14(6-3-12)28-11-17(23)21-13-4-7-15-16(10-13)20(27)22(19(15)26)9-8-18(24)25/h2-7,10H,8-9,11H2,1H3,(H,21,23)(H,24,25).
What are the key properties of 3-[5-[[2-(4-methylphenoxy)acetyl]amino]-1,3-dioxoisoindol-2-yl]propanoic acid?
3-[5-[[2-(4-methylphenoxy)acetyl]amino]-1,3-dioxoisoindol-2-yl]propanoic acid has a molecular weight of 382.37 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[2-(4-methylphenoxy)acetyl]amino]-1,3-dioxoisoindol-2-yl]propanoic acid is sourced from PubChem (CID 2975013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).