2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]-2-cyclopropylacetic acid

C15H13BrN2O5 — CID 119213231

IUPAC2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]-2-cyclopropylacetic acid
SMILESO=C(CN1C(=O)c2ccc(Br)cc2C1=O)NC(C(=O)O)C1CC1
InChIInChI=1S/C15H13BrN2O5/c16-8-3-4-9-10(5-8)14(21)18(13(9)20)6-11(19)17-12(15(22)23)7-1-2-7/h3-5,7,12H,1-2,6H2,(H,17,19)(H,22,23)
InChIKeyXRBIKZQVFWPUIN-UHFFFAOYSA-N
MW381.18 g/mol
LogP1.02
Rot. Bonds5

About 2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]-2-cyclopropylacetic acid

2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]-2-cyclopropylacetic acid (PubChem CID 119213231) has the molecular formula C15H13BrN2O5 and a molecular weight of 381.18 g/mol. Its IUPAC name is 2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]-2-cyclopropylacetic acid.

Molecular Properties

Compound Name2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]-2-cyclopropylacetic acid
PubChem CID119213231
Molecular FormulaC15H13BrN2O5
Molecular Weight381.18 g/mol
Exact Mass380.00
IUPAC Name2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]-2-cyclopropylacetic acid
SMILESO=C(CN1C(=O)c2ccc(Br)cc2C1=O)NC(C(=O)O)C1CC1
InChIInChI=1S/C15H13BrN2O5/c16-8-3-4-9-10(5-8)14(21)18(13(9)20)6-11(19)17-12(15(22)23)7-1-2-7/h3-5,7,12H,1-2,6H2,(H,17,19)(H,22,23)
InChIKeyXRBIKZQVFWPUIN-UHFFFAOYSA-N
XLogP1.02
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.18
LogP ≤ 51.02
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-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]-2-cyclopropylacetic acid?
The IUPAC name of 2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]-2-cyclopropylacetic acid (CID 119213231) is 2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]-2-cyclopropylacetic acid.
What is the SMILES notation for 2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]-2-cyclopropylacetic acid?
The canonical SMILES for 2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]-2-cyclopropylacetic acid is O=C(CN1C(=O)c2ccc(Br)cc2C1=O)NC(C(=O)O)C1CC1.
What is the InChIKey of 2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]-2-cyclopropylacetic acid?
The InChIKey is XRBIKZQVFWPUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O5/c16-8-3-4-9-10(5-8)14(21)18(13(9)20)6-11(19)17-12(15(22)23)7-1-2-7/h3-5,7,12H,1-2,6H2,(H,17,19)(H,22,23).
What are the key properties of 2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]-2-cyclopropylacetic acid?
2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]-2-cyclopropylacetic acid has a molecular weight of 381.18 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]-2-cyclopropylacetic acid is sourced from PubChem (CID 119213231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).