methyl 3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]-(2-methylpropyl)amino]propanoate

C18H28N2O5 — CID 55891032

IUPACmethyl 3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]-(2-methylpropyl)amino]propanoate
SMILESCOC(=O)CCN(CC(C)C)C(=O)CN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C18H28N2O5/c1-12(2)10-19(9-8-16(22)25-3)15(21)11-20-17(23)13-6-4-5-7-14(13)18(20)24/h12-14H,4-11H2,1-3H3
InChIKeyZJYQJBOMGWZPRO-UHFFFAOYSA-N
MW352.43 g/mol
LogP1.21
Rot. Bonds7

About methyl 3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]-(2-methylpropyl)amino]propanoate

methyl 3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]-(2-methylpropyl)amino]propanoate (PubChem CID 55891032) has the molecular formula C18H28N2O5 and a molecular weight of 352.43 g/mol. Its IUPAC name is methyl 3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]-(2-methylpropyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]-(2-methylpropyl)amino]propanoate
PubChem CID55891032
Molecular FormulaC18H28N2O5
Molecular Weight352.43 g/mol
Exact Mass352.20
IUPAC Namemethyl 3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]-(2-methylpropyl)amino]propanoate
SMILESCOC(=O)CCN(CC(C)C)C(=O)CN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C18H28N2O5/c1-12(2)10-19(9-8-16(22)25-3)15(21)11-20-17(23)13-6-4-5-7-14(13)18(20)24/h12-14H,4-11H2,1-3H3
InChIKeyZJYQJBOMGWZPRO-UHFFFAOYSA-N
XLogP1.21
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]-(2-methylpropyl)amino]propanoate with MolForge

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Related Compounds

methyl 3-[[2-(cyclopentylamino)acetyl]-(2-methylpropyl)amino]propanoate
CID 60947713
methyl 3-[[2-(1,4-diazepan-1-yl)acetyl]-(2-methylpropyl)amino]propanoate
CID 62837257
2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N,N-dimethylacetamide
CID 7335027
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N,N-dimethylacetamide
CID 3112661
methyl 3-[2-methylpropyl(3-piperidin-4-ylpropanoyl)amino]propanoate
CID 62209865
methyl 3-[4-hydroxybutanoyl(2-methylpropyl)amino]propanoate
CID 79203299
methyl 3-[2-methylpropyl-[(2R)-pyrrolidine-2-carbonyl]amino]propanoate
CID 93373232
methyl 3-[[2-(4-aminopyrazol-1-yl)acetyl]-(2-methylpropyl)amino]propanoate
CID 61110278
3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(2-methylpropyl)amino]propanoic acid
CID 119190371
methyl 3-[3,3-diphenylpropanoyl(2-methylpropyl)amino]propanoate
CID 52663836
methyl 3-[2-methylpropyl-(6-oxopiperidine-3-carbonyl)amino]propanoate
CID 112732298
methyl 3-[2-methylpropyl-(5-oxopyrrolidine-3-carbonyl)amino]propanoate
CID 78981696

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]-(2-methylpropyl)amino]propanoate?
The IUPAC name of methyl 3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]-(2-methylpropyl)amino]propanoate (CID 55891032) is methyl 3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]-(2-methylpropyl)amino]propanoate.
What is the SMILES notation for methyl 3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]-(2-methylpropyl)amino]propanoate?
The canonical SMILES for methyl 3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]-(2-methylpropyl)amino]propanoate is COC(=O)CCN(CC(C)C)C(=O)CN1C(=O)C2CCCCC2C1=O.
What is the InChIKey of methyl 3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]-(2-methylpropyl)amino]propanoate?
The InChIKey is ZJYQJBOMGWZPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O5/c1-12(2)10-19(9-8-16(22)25-3)15(21)11-20-17(23)13-6-4-5-7-14(13)18(20)24/h12-14H,4-11H2,1-3H3.
What are the key properties of methyl 3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]-(2-methylpropyl)amino]propanoate?
methyl 3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]-(2-methylpropyl)amino]propanoate has a molecular weight of 352.43 g/mol, XLogP of 1.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]-(2-methylpropyl)amino]propanoate is sourced from PubChem (CID 55891032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).