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

C21H28N2O4 — CID 122127968

IUPAC2-[[[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]amino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNC1CCC(N2C(=O)c3ccccc3C2=O)CC1)C(=O)O
InChIInChI=1S/C21H28N2O4/c1-13(2)11-14(21(26)27)12-22-15-7-9-16(10-8-15)23-19(24)17-5-3-4-6-18(17)20(23)25/h3-6,13-16,22H,7-12H2,1-2H3,(H,26,27)
InChIKeyGAWMKQWODOWDBU-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.93
Rot. Bonds7

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

2-[[[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]amino]methyl]-4-methylpentanoic acid (PubChem CID 122127968) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-[[[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]amino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]amino]methyl]-4-methylpentanoic acid
PubChem CID122127968
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name2-[[[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]amino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNC1CCC(N2C(=O)c3ccccc3C2=O)CC1)C(=O)O
InChIInChI=1S/C21H28N2O4/c1-13(2)11-14(21(26)27)12-22-15-7-9-16(10-8-15)23-19(24)17-5-3-4-6-18(17)20(23)25/h3-6,13-16,22H,7-12H2,1-2H3,(H,26,27)
InChIKeyGAWMKQWODOWDBU-UHFFFAOYSA-N
XLogP2.93
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.93
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-[[[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]amino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]amino]methyl]-4-methylpentanoic acid (CID 122127968) is 2-[[[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]amino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]amino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]amino]methyl]-4-methylpentanoic acid is CC(C)CC(CNC1CCC(N2C(=O)c3ccccc3C2=O)CC1)C(=O)O.
What is the InChIKey of 2-[[[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]amino]methyl]-4-methylpentanoic acid?
The InChIKey is GAWMKQWODOWDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-13(2)11-14(21(26)27)12-22-15-7-9-16(10-8-15)23-19(24)17-5-3-4-6-18(17)20(23)25/h3-6,13-16,22H,7-12H2,1-2H3,(H,26,27).
What are the key properties of 2-[[[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]amino]methyl]-4-methylpentanoic acid?
2-[[[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]amino]methyl]-4-methylpentanoic acid has a molecular weight of 372.47 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]amino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 122127968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).