2-(4-amino-1,3-dioxoisoindol-2-yl)-2-methylpentanedioic acid

C14H14N2O6 — CID 70209549

IUPAC2-(4-amino-1,3-dioxoisoindol-2-yl)-2-methylpentanedioic acid
SMILESCC(CCC(=O)O)(C(=O)O)N1C(=O)c2cccc(N)c2C1=O
InChIInChI=1S/C14H14N2O6/c1-14(13(21)22,6-5-9(17)18)16-11(19)7-3-2-4-8(15)10(7)12(16)20/h2-4H,5-6,15H2,1H3,(H,17,18)(H,21,22)
InChIKeyBYGSCVCBQHBHHL-UHFFFAOYSA-N
MW306.27 g/mol
LogP0.57
Rot. Bonds5

About 2-(4-amino-1,3-dioxoisoindol-2-yl)-2-methylpentanedioic acid

2-(4-amino-1,3-dioxoisoindol-2-yl)-2-methylpentanedioic acid (PubChem CID 70209549) has the molecular formula C14H14N2O6 and a molecular weight of 306.27 g/mol. Its IUPAC name is 2-(4-amino-1,3-dioxoisoindol-2-yl)-2-methylpentanedioic acid.

Molecular Properties

Compound Name2-(4-amino-1,3-dioxoisoindol-2-yl)-2-methylpentanedioic acid
PubChem CID70209549
Molecular FormulaC14H14N2O6
Molecular Weight306.27 g/mol
Exact Mass306.09
IUPAC Name2-(4-amino-1,3-dioxoisoindol-2-yl)-2-methylpentanedioic acid
SMILESCC(CCC(=O)O)(C(=O)O)N1C(=O)c2cccc(N)c2C1=O
InChIInChI=1S/C14H14N2O6/c1-14(13(21)22,6-5-9(17)18)16-11(19)7-3-2-4-8(15)10(7)12(16)20/h2-4H,5-6,15H2,1H3,(H,17,18)(H,21,22)
InChIKeyBYGSCVCBQHBHHL-UHFFFAOYSA-N
XLogP0.57
TPSA138.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-1,3-dioxoisoindol-2-yl)-2-methylpentanedioic acid?
The IUPAC name of 2-(4-amino-1,3-dioxoisoindol-2-yl)-2-methylpentanedioic acid (CID 70209549) is 2-(4-amino-1,3-dioxoisoindol-2-yl)-2-methylpentanedioic acid.
What is the SMILES notation for 2-(4-amino-1,3-dioxoisoindol-2-yl)-2-methylpentanedioic acid?
The canonical SMILES for 2-(4-amino-1,3-dioxoisoindol-2-yl)-2-methylpentanedioic acid is CC(CCC(=O)O)(C(=O)O)N1C(=O)c2cccc(N)c2C1=O.
What is the InChIKey of 2-(4-amino-1,3-dioxoisoindol-2-yl)-2-methylpentanedioic acid?
The InChIKey is BYGSCVCBQHBHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O6/c1-14(13(21)22,6-5-9(17)18)16-11(19)7-3-2-4-8(15)10(7)12(16)20/h2-4H,5-6,15H2,1H3,(H,17,18)(H,21,22).
What are the key properties of 2-(4-amino-1,3-dioxoisoindol-2-yl)-2-methylpentanedioic acid?
2-(4-amino-1,3-dioxoisoindol-2-yl)-2-methylpentanedioic acid has a molecular weight of 306.27 g/mol, XLogP of 0.57, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-1,3-dioxoisoindol-2-yl)-2-methylpentanedioic acid is sourced from PubChem (CID 70209549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).