methyl 4-[[(2R)-2-(1-methylidene-3-oxoisoindol-2-yl)propanoyl]amino]benzoate

C20H18N2O4 — CID 31781233

IUPACmethyl 4-[[(2R)-2-(1-methylidene-3-oxoisoindol-2-yl)propanoyl]amino]benzoate
SMILESC=C1c2ccccc2C(=O)N1[C@H](C)C(=O)Nc1ccc(C(=O)OC)cc1
InChIInChI=1S/C20H18N2O4/c1-12-16-6-4-5-7-17(16)19(24)22(12)13(2)18(23)21-15-10-8-14(9-11-15)20(25)26-3/h4-11,13H,1H2,2-3H3,(H,21,23)/t13-/m1/s1
InChIKeySCSCTOCRVGCJQP-CYBMUJFWSA-N
MW350.37 g/mol
LogP2.93
Rot. Bonds4

About methyl 4-[[(2R)-2-(1-methylidene-3-oxoisoindol-2-yl)propanoyl]amino]benzoate

methyl 4-[[(2R)-2-(1-methylidene-3-oxoisoindol-2-yl)propanoyl]amino]benzoate (PubChem CID 31781233) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is methyl 4-[[(2R)-2-(1-methylidene-3-oxoisoindol-2-yl)propanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2R)-2-(1-methylidene-3-oxoisoindol-2-yl)propanoyl]amino]benzoate
PubChem CID31781233
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Namemethyl 4-[[(2R)-2-(1-methylidene-3-oxoisoindol-2-yl)propanoyl]amino]benzoate
SMILESC=C1c2ccccc2C(=O)N1[C@H](C)C(=O)Nc1ccc(C(=O)OC)cc1
InChIInChI=1S/C20H18N2O4/c1-12-16-6-4-5-7-17(16)19(24)22(12)13(2)18(23)21-15-10-8-14(9-11-15)20(25)26-3/h4-11,13H,1H2,2-3H3,(H,21,23)/t13-/m1/s1
InChIKeySCSCTOCRVGCJQP-CYBMUJFWSA-N
XLogP2.93
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[(2R)-2-(1-methylidene-3-oxoisoindol-2-yl)propanoyl]amino]benzoate with MolForge

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Related Compounds

2-methylpropyl 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
CID 19169182
(2R)-N-(4-acetylphenyl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 721438
methyl 3-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
CID 2788215
2-(1,3-dioxoisoindol-2-yl)-N-(4-methoxyphenyl)propanamide
CID 3803407
4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
CID 4523065
3-methylbutyl 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
CID 2788612
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-phenylpropanamide
CID 767136
(2R)-N-(3-chlorophenyl)-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide
CID 31779050
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-(4-propan-2-ylphenyl)propanamide
CID 680388
2-(1-methylidene-3-oxoisoindol-2-yl)-N-(3-methylsulfanylphenyl)propanamide
CID 24666659
propan-2-yl 4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]benzoate
CID 2789060
(2R)-N-[3-(methanesulfonamido)-4-methylphenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)propanamide
CID 52534515

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2R)-2-(1-methylidene-3-oxoisoindol-2-yl)propanoyl]amino]benzoate?
The IUPAC name of methyl 4-[[(2R)-2-(1-methylidene-3-oxoisoindol-2-yl)propanoyl]amino]benzoate (CID 31781233) is methyl 4-[[(2R)-2-(1-methylidene-3-oxoisoindol-2-yl)propanoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(2R)-2-(1-methylidene-3-oxoisoindol-2-yl)propanoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(2R)-2-(1-methylidene-3-oxoisoindol-2-yl)propanoyl]amino]benzoate is C=C1c2ccccc2C(=O)N1[C@H](C)C(=O)Nc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[(2R)-2-(1-methylidene-3-oxoisoindol-2-yl)propanoyl]amino]benzoate?
The InChIKey is SCSCTOCRVGCJQP-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-12-16-6-4-5-7-17(16)19(24)22(12)13(2)18(23)21-15-10-8-14(9-11-15)20(25)26-3/h4-11,13H,1H2,2-3H3,(H,21,23)/t13-/m1/s1.
What are the key properties of methyl 4-[[(2R)-2-(1-methylidene-3-oxoisoindol-2-yl)propanoyl]amino]benzoate?
methyl 4-[[(2R)-2-(1-methylidene-3-oxoisoindol-2-yl)propanoyl]amino]benzoate has a molecular weight of 350.37 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2R)-2-(1-methylidene-3-oxoisoindol-2-yl)propanoyl]amino]benzoate is sourced from PubChem (CID 31781233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).