4-[(2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl)methoxycarbonylamino]butanoic acid

C21H22N2O7 — CID 155793776

IUPAC4-[(2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl)methoxycarbonylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)OCC12C=CC(O1)C1C(=O)N(Cc3ccccc3)C(=O)C12
InChIInChI=1S/C21H22N2O7/c24-15(25)7-4-10-22-20(28)29-12-21-9-8-14(30-21)16-17(21)19(27)23(18(16)26)11-13-5-2-1-3-6-13/h1-3,5-6,8-9,14,16-17H,4,7,10-12H2,(H,22,28)(H,24,25)
InChIKeyBKPLYBHILSIXNA-UHFFFAOYSA-N
MW414.41 g/mol
LogP1.09
Rot. Bonds8

About 4-[(2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl)methoxycarbonylamino]butanoic acid

4-[(2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl)methoxycarbonylamino]butanoic acid (PubChem CID 155793776) has the molecular formula C21H22N2O7 and a molecular weight of 414.41 g/mol. Its IUPAC name is 4-[(2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl)methoxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl)methoxycarbonylamino]butanoic acid
PubChem CID155793776
Molecular FormulaC21H22N2O7
Molecular Weight414.41 g/mol
Exact Mass414.14
IUPAC Name4-[(2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl)methoxycarbonylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)OCC12C=CC(O1)C1C(=O)N(Cc3ccccc3)C(=O)C12
InChIInChI=1S/C21H22N2O7/c24-15(25)7-4-10-22-20(28)29-12-21-9-8-14(30-21)16-17(21)19(27)23(18(16)26)11-13-5-2-1-3-6-13/h1-3,5-6,8-9,14,16-17H,4,7,10-12H2,(H,22,28)(H,24,25)
InChIKeyBKPLYBHILSIXNA-UHFFFAOYSA-N
XLogP1.09
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl)methoxycarbonylamino]butanoic acid?
The IUPAC name of 4-[(2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl)methoxycarbonylamino]butanoic acid (CID 155793776) is 4-[(2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl)methoxycarbonylamino]butanoic acid.
What is the SMILES notation for 4-[(2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl)methoxycarbonylamino]butanoic acid?
The canonical SMILES for 4-[(2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl)methoxycarbonylamino]butanoic acid is O=C(O)CCCNC(=O)OCC12C=CC(O1)C1C(=O)N(Cc3ccccc3)C(=O)C12.
What is the InChIKey of 4-[(2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl)methoxycarbonylamino]butanoic acid?
The InChIKey is BKPLYBHILSIXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O7/c24-15(25)7-4-10-22-20(28)29-12-21-9-8-14(30-21)16-17(21)19(27)23(18(16)26)11-13-5-2-1-3-6-13/h1-3,5-6,8-9,14,16-17H,4,7,10-12H2,(H,22,28)(H,24,25).
What are the key properties of 4-[(2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl)methoxycarbonylamino]butanoic acid?
4-[(2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl)methoxycarbonylamino]butanoic acid has a molecular weight of 414.41 g/mol, XLogP of 1.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl)methoxycarbonylamino]butanoic acid is sourced from PubChem (CID 155793776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).