methyl 2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]propanoate

C18H22N2O5 — CID 19166825

IUPACmethyl 2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]propanoate
SMILESCOC(=O)C(C)NC(=O)CCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H22N2O5/c1-12(18(24)25-2)19-15(21)10-4-3-7-11-20-16(22)13-8-5-6-9-14(13)17(20)23/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3,(H,19,21)
InChIKeyLZOYQLZPVRKFNX-UHFFFAOYSA-N
MW346.38 g/mol
LogP1.52
Rot. Bonds8

About methyl 2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]propanoate

methyl 2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]propanoate (PubChem CID 19166825) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is methyl 2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]propanoate
PubChem CID19166825
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Namemethyl 2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]propanoate
SMILESCOC(=O)C(C)NC(=O)CCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H22N2O5/c1-12(18(24)25-2)19-15(21)10-4-3-7-11-20-16(22)13-8-5-6-9-14(13)17(20)23/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3,(H,19,21)
InChIKeyLZOYQLZPVRKFNX-UHFFFAOYSA-N
XLogP1.52
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]-4-methylpentanoate
CID 18120560
5-(1,3-dioxoisoindol-2-yl)pentanehydrazide
CID 63572994
5-(1,3-dioxoisoindol-2-yl)pentanamide
CID 86775352
ethyl 3-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-3-(4-methylphenyl)propanoate
CID 5115973
ethyl (3R)-3-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-3-(4-methylphenyl)propanoate
CID 40849661
4-(1,3-dioxoisoindol-2-yl)-N-[1-(4-methoxyphenyl)-2-methylpropyl]butanamide
CID 18200491
4-(1,3-dioxoisoindol-2-yl)-N-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]butanamide
CID 110347790
ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate
CID 70138302
N-[(1S)-1-(2-bromophenyl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 8759838
4-(1,3-dioxoisoindol-2-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]butanamide
CID 41014156
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]propanoate
CID 19166860
3-(1,3-dioxoisoindol-2-yl)-N-methoxypropanamide
CID 51074410

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]propanoate?
The IUPAC name of methyl 2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]propanoate (CID 19166825) is methyl 2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]propanoate.
What is the SMILES notation for methyl 2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]propanoate?
The canonical SMILES for methyl 2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]propanoate is COC(=O)C(C)NC(=O)CCCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl 2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]propanoate?
The InChIKey is LZOYQLZPVRKFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-12(18(24)25-2)19-15(21)10-4-3-7-11-20-16(22)13-8-5-6-9-14(13)17(20)23/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3,(H,19,21).
What are the key properties of methyl 2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]propanoate?
methyl 2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]propanoate has a molecular weight of 346.38 g/mol, XLogP of 1.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]propanoate is sourced from PubChem (CID 19166825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).