2-[[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid

C22H28N2O5 — CID 108786803

IUPAC2-[[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C1CCCCC1CN1C(=O)c2ccccc2C1=O)C(=O)O
InChIInChI=1S/C22H28N2O5/c1-13(2)11-18(22(28)29)23-19(25)15-8-4-3-7-14(15)12-24-20(26)16-9-5-6-10-17(16)21(24)27/h5-6,9-10,13-15,18H,3-4,7-8,11-12H2,1-2H3,(H,23,25)(H,28,29)
InChIKeyQFCJLSBXZGRSNM-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.70
Rot. Bonds7

About 2-[[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid

2-[[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid (PubChem CID 108786803) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-[[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid
PubChem CID108786803
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name2-[[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C1CCCCC1CN1C(=O)c2ccccc2C1=O)C(=O)O
InChIInChI=1S/C22H28N2O5/c1-13(2)11-18(22(28)29)23-19(25)15-8-4-3-7-14(15)12-24-20(26)16-9-5-6-10-17(16)21(24)27/h5-6,9-10,13-15,18H,3-4,7-8,11-12H2,1-2H3,(H,23,25)(H,28,29)
InChIKeyQFCJLSBXZGRSNM-UHFFFAOYSA-N
XLogP2.70
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.70
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-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid (CID 108786803) is 2-[[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C1CCCCC1CN1C(=O)c2ccccc2C1=O)C(=O)O.
What is the InChIKey of 2-[[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid?
The InChIKey is QFCJLSBXZGRSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-13(2)11-18(22(28)29)23-19(25)15-8-4-3-7-14(15)12-24-20(26)16-9-5-6-10-17(16)21(24)27/h5-6,9-10,13-15,18H,3-4,7-8,11-12H2,1-2H3,(H,23,25)(H,28,29).
What are the key properties of 2-[[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid?
2-[[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid has a molecular weight of 400.48 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(1,3-dioxoisoindol-2-yl)methyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 108786803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).