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

C18H22N2O5 — CID 119252720

IUPAC2-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNC(=O)CCN1C(=O)c2ccccc2C1=O)C(=O)O
InChIInChI=1S/C18H22N2O5/c1-11(2)9-12(18(24)25)10-19-15(21)7-8-20-16(22)13-5-3-4-6-14(13)17(20)23/h3-6,11-12H,7-10H2,1-2H3,(H,19,21)(H,24,25)
InChIKeyFGBYEZFDTLNIMS-UHFFFAOYSA-N
MW346.38 g/mol
LogP1.54
Rot. Bonds8

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

2-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]-4-methylpentanoic acid (PubChem CID 119252720) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is 2-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]-4-methylpentanoic acid
PubChem CID119252720
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name2-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNC(=O)CCN1C(=O)c2ccccc2C1=O)C(=O)O
InChIInChI=1S/C18H22N2O5/c1-11(2)9-12(18(24)25)10-19-15(21)7-8-20-16(22)13-5-3-4-6-14(13)17(20)23/h3-6,11-12H,7-10H2,1-2H3,(H,19,21)(H,24,25)
InChIKeyFGBYEZFDTLNIMS-UHFFFAOYSA-N
XLogP1.54
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-3-methylbutanamide
CID 108538484
3-(1,3-dioxoisoindol-2-yl)-N-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]propanamide
CID 8798720
N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 8504380
2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl-di(propan-2-yl)azanium
CID 8919123
3-(1,3-dioxoisoindol-2-yl)-N-[(2S)-2-ethylhexyl]propanamide
CID 8712890
3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-N-(2-methylpropyl)propanamide
CID 71946746
[(1R)-2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-1-thiophen-2-ylethyl]-dimethylazanium
CID 8504381
2-(1,3-dioxoisoindol-2-yl)-N-(2-methylpropyl)acetamide
CID 2787083
N-(2-hydroxypropyl)-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 78855951
3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-2-methylpropanoic acid
CID 53215786
3-(1,3-dioxoisoindol-2-yl)-N-phenylpropanamide;ethane
CID 90892974
3-(1,3-dioxoisoindol-2-yl)-N-[(2R)-2-phenyl-2-pyrrolidin-1-ium-1-ylethyl]propanamide
CID 8798719

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]-4-methylpentanoic acid (CID 119252720) is 2-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]-4-methylpentanoic acid is CC(C)CC(CNC(=O)CCN1C(=O)c2ccccc2C1=O)C(=O)O.
What is the InChIKey of 2-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]-4-methylpentanoic acid?
The InChIKey is FGBYEZFDTLNIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-11(2)9-12(18(24)25)10-19-15(21)7-8-20-16(22)13-5-3-4-6-14(13)17(20)23/h3-6,11-12H,7-10H2,1-2H3,(H,19,21)(H,24,25).
What are the key properties of 2-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]-4-methylpentanoic acid?
2-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]-4-methylpentanoic acid has a molecular weight of 346.38 g/mol, XLogP of 1.54, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 119252720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).