methyl (2R)-2-[(2-benzo[e][1]benzofuran-1-ylacetyl)amino]-4-methylpentanoate

C21H23NO4 — CID 9113240

IUPACmethyl (2R)-2-[(2-benzo[e][1]benzofuran-1-ylacetyl)amino]-4-methylpentanoate
SMILESCOC(=O)[C@@H](CC(C)C)NC(=O)Cc1coc2ccc3ccccc3c12
InChIInChI=1S/C21H23NO4/c1-13(2)10-17(21(24)25-3)22-19(23)11-15-12-26-18-9-8-14-6-4-5-7-16(14)20(15)18/h4-9,12-13,17H,10-11H2,1-3H3,(H,22,23)/t17-/m1/s1
InChIKeyJIVDUAWFCGWUFX-QGZVFWFLSA-N
MW353.42 g/mol
LogP3.83
Rot. Bonds6

About methyl (2R)-2-[(2-benzo[e][1]benzofuran-1-ylacetyl)amino]-4-methylpentanoate

methyl (2R)-2-[(2-benzo[e][1]benzofuran-1-ylacetyl)amino]-4-methylpentanoate (PubChem CID 9113240) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is methyl (2R)-2-[(2-benzo[e][1]benzofuran-1-ylacetyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2-benzo[e][1]benzofuran-1-ylacetyl)amino]-4-methylpentanoate
PubChem CID9113240
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Namemethyl (2R)-2-[(2-benzo[e][1]benzofuran-1-ylacetyl)amino]-4-methylpentanoate
SMILESCOC(=O)[C@@H](CC(C)C)NC(=O)Cc1coc2ccc3ccccc3c12
InChIInChI=1S/C21H23NO4/c1-13(2)10-17(21(24)25-3)22-19(23)11-15-12-26-18-9-8-14-6-4-5-7-16(14)20(15)18/h4-9,12-13,17H,10-11H2,1-3H3,(H,22,23)/t17-/m1/s1
InChIKeyJIVDUAWFCGWUFX-QGZVFWFLSA-N
XLogP3.83
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2R)-2-[(2-benzo[e][1]benzofuran-1-ylacetyl)amino]-4-methylpentanoate with MolForge

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Related Compounds

methyl (2S)-2-[[2-(8-methoxybenzo[e][1]benzofuran-1-yl)acetyl]amino]propanoate
CID 102352082
2-benzo[e][1]benzofuran-1-yl-N-[(1S)-1-pyridin-2-ylethyl]acetamide
CID 8700530
2-benzo[e][1]benzofuran-1-yl-N-[(3-methoxyphenyl)methyl]acetamide
CID 8921521
2-benzo[e][1]benzofuran-1-yl-N-[1-(3,4-difluorophenyl)ethyl]acetamide
CID 18112615
2-benzo[e][1]benzofuran-1-yl-N-[2-(dimethylamino)-3-methylbutyl]acetamide
CID 24650064
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 2417416
methyl 2-[[2-(1-benzofuran-3-yl)acetyl]amino]propanoate
CID 110485821
2-benzo[e][1]benzofuran-1-yl-N-[2-(2-methoxyethylamino)-2-oxoethyl]acetamide
CID 18110418
(2S)-N'-(2-benzo[e][1]benzofuran-1-ylacetyl)-2-(4-fluorophenoxy)propanehydrazide
CID 7964952
2-benzo[e][1]benzofuran-1-yl-N-[(R)-furan-2-yl(phenyl)methyl]acetamide
CID 8928316
[2-(4-methoxyanilino)-2-oxoethyl] 2-benzo[e][1]benzofuran-1-ylacetate
CID 8525646
2-benzo[e][1]benzofuran-1-yl-N-methyl-N-naphthalen-2-ylacetamide
CID 18279690

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2-benzo[e][1]benzofuran-1-ylacetyl)amino]-4-methylpentanoate?
The IUPAC name of methyl (2R)-2-[(2-benzo[e][1]benzofuran-1-ylacetyl)amino]-4-methylpentanoate (CID 9113240) is methyl (2R)-2-[(2-benzo[e][1]benzofuran-1-ylacetyl)amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2R)-2-[(2-benzo[e][1]benzofuran-1-ylacetyl)amino]-4-methylpentanoate?
The canonical SMILES for methyl (2R)-2-[(2-benzo[e][1]benzofuran-1-ylacetyl)amino]-4-methylpentanoate is COC(=O)[C@@H](CC(C)C)NC(=O)Cc1coc2ccc3ccccc3c12.
What is the InChIKey of methyl (2R)-2-[(2-benzo[e][1]benzofuran-1-ylacetyl)amino]-4-methylpentanoate?
The InChIKey is JIVDUAWFCGWUFX-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H23NO4/c1-13(2)10-17(21(24)25-3)22-19(23)11-15-12-26-18-9-8-14-6-4-5-7-16(14)20(15)18/h4-9,12-13,17H,10-11H2,1-3H3,(H,22,23)/t17-/m1/s1.
What are the key properties of methyl (2R)-2-[(2-benzo[e][1]benzofuran-1-ylacetyl)amino]-4-methylpentanoate?
methyl (2R)-2-[(2-benzo[e][1]benzofuran-1-ylacetyl)amino]-4-methylpentanoate has a molecular weight of 353.42 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2-benzo[e][1]benzofuran-1-ylacetyl)amino]-4-methylpentanoate is sourced from PubChem (CID 9113240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).