methyl 3-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]-(2-methylpropyl)amino]propanoate

C24H26N2O5 — CID 55891926

IUPACmethyl 3-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]-(2-methylpropyl)amino]propanoate
SMILESCOC(=O)CCN(CC(C)C)C(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C24H26N2O5/c1-16(2)14-25(13-12-21(27)31-3)22(28)18-10-8-17(9-11-18)15-26-23(29)19-6-4-5-7-20(19)24(26)30/h4-11,16H,12-15H2,1-3H3
InChIKeyLRETWJMQPAFVEN-UHFFFAOYSA-N
MW422.48 g/mol
LogP3.14
Rot. Bonds8

About methyl 3-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]-(2-methylpropyl)amino]propanoate

methyl 3-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]-(2-methylpropyl)amino]propanoate (PubChem CID 55891926) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is methyl 3-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]-(2-methylpropyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]-(2-methylpropyl)amino]propanoate
PubChem CID55891926
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Namemethyl 3-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]-(2-methylpropyl)amino]propanoate
SMILESCOC(=O)CCN(CC(C)C)C(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C24H26N2O5/c1-16(2)14-25(13-12-21(27)31-3)22(28)18-10-8-17(9-11-18)15-26-23(29)19-6-4-5-7-20(19)24(26)30/h4-11,16H,12-15H2,1-3H3
InChIKeyLRETWJMQPAFVEN-UHFFFAOYSA-N
XLogP3.14
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-methylpropyl-[4-(methylsulfanylmethyl)benzoyl]amino]propanoate
CID 87009581
4-[(1,3-dioxoisoindol-2-yl)methyl]-N-(2-methylpropyl)benzamide
CID 32677765
4-[(1,3-dioxoisoindol-2-yl)methyl]-N-(2-methoxyethyl)-N-(thiophen-2-ylmethyl)benzamide
CID 47021814
methyl 4-[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]benzoate
CID 102121064
3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(2-methylpropyl)amino]propanoic acid
CID 119190371
methyl 3-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]-(2-methylpropyl)amino]propanoate
CID 55820096
N-(1-cyclopropylethyl)-4-[(1,3-dioxoisoindol-2-yl)methyl]-N-methylbenzamide
CID 134050942
methyl 3-[(2-bromopyridine-4-carbonyl)-(2-methylpropyl)amino]propanoate
CID 103752528
methyl 3-[3,3-diphenylpropanoyl(2-methylpropyl)amino]propanoate
CID 52663836
methyl 2-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]acetate
CID 22985467
methyl 3-[ethyl-(4-propan-2-ylbenzoyl)amino]propanoate
CID 61008740
1-N,1-N,4-N,4-N-tetrakis(2-methylpropyl)benzene-1,4-dicarboxamide
CID 3616296

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]-(2-methylpropyl)amino]propanoate?
The IUPAC name of methyl 3-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]-(2-methylpropyl)amino]propanoate (CID 55891926) is methyl 3-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]-(2-methylpropyl)amino]propanoate.
What is the SMILES notation for methyl 3-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]-(2-methylpropyl)amino]propanoate?
The canonical SMILES for methyl 3-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]-(2-methylpropyl)amino]propanoate is COC(=O)CCN(CC(C)C)C(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of methyl 3-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]-(2-methylpropyl)amino]propanoate?
The InChIKey is LRETWJMQPAFVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-16(2)14-25(13-12-21(27)31-3)22(28)18-10-8-17(9-11-18)15-26-23(29)19-6-4-5-7-20(19)24(26)30/h4-11,16H,12-15H2,1-3H3.
What are the key properties of methyl 3-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]-(2-methylpropyl)amino]propanoate?
methyl 3-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]-(2-methylpropyl)amino]propanoate has a molecular weight of 422.48 g/mol, XLogP of 3.14, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]-(2-methylpropyl)amino]propanoate is sourced from PubChem (CID 55891926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).