methyl (2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[[3-(furan-2-ylmethylcarbamoyl)phenyl]methylamino]acetate

C24H24N2O5 — CID 124888400

IUPACmethyl (2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[[3-(furan-2-ylmethylcarbamoyl)phenyl]methylamino]acetate
SMILESCOC(=O)[C@@H](NCc1cccc(C(=O)NCc2ccco2)c1)c1ccc2c(c1)CCO2
InChIInChI=1S/C24H24N2O5/c1-29-24(28)22(18-7-8-21-17(13-18)9-11-31-21)25-14-16-4-2-5-19(12-16)23(27)26-15-20-6-3-10-30-20/h2-8,10,12-13,22,25H,9,11,14-15H2,1H3,(H,26,27)/t22-/m0/s1
InChIKeyQRFJKYFGLIEPPC-QFIPXVFZSA-N
MW420.47 g/mol
LogP3.15
Rot. Bonds8

About methyl (2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[[3-(furan-2-ylmethylcarbamoyl)phenyl]methylamino]acetate

methyl (2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[[3-(furan-2-ylmethylcarbamoyl)phenyl]methylamino]acetate (PubChem CID 124888400) has the molecular formula C24H24N2O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is methyl (2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[[3-(furan-2-ylmethylcarbamoyl)phenyl]methylamino]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[[3-(furan-2-ylmethylcarbamoyl)phenyl]methylamino]acetate
PubChem CID124888400
Molecular FormulaC24H24N2O5
Molecular Weight420.47 g/mol
Exact Mass420.17
IUPAC Namemethyl (2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[[3-(furan-2-ylmethylcarbamoyl)phenyl]methylamino]acetate
SMILESCOC(=O)[C@@H](NCc1cccc(C(=O)NCc2ccco2)c1)c1ccc2c(c1)CCO2
InChIInChI=1S/C24H24N2O5/c1-29-24(28)22(18-7-8-21-17(13-18)9-11-31-21)25-14-16-4-2-5-19(12-16)23(27)26-15-20-6-3-10-30-20/h2-8,10,12-13,22,25H,9,11,14-15H2,1H3,(H,26,27)/t22-/m0/s1
InChIKeyQRFJKYFGLIEPPC-QFIPXVFZSA-N
XLogP3.15
TPSA89.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[[3-(furan-2-ylmethylcarbamoyl)phenyl]methylamino]acetate with MolForge

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Related Compounds

methyl (2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[(3-methoxyphenyl)methylamino]acetate
CID 124621483
N'-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-N-(furan-2-ylmethyl)oxamide
CID 90580925
N-(furan-2-ylmethyl)-3-(methoxymethyl)benzamide
CID 35808973
1-(2,3-dihydro-1-benzofuran-5-yl)-N-(furan-2-ylmethyl)propan-1-amine
CID 43754954
1-N,3-N-bis(furan-2-ylmethyl)benzene-1,3-dicarboxamide
CID 743261
N-(furan-2-ylmethyl)-3-[(1-thiophen-2-ylethylamino)methyl]benzamide
CID 84588055
3-[[[(2R)-2-amino-3-hydroxypropanoyl]amino]methyl]-N-(furan-2-ylmethyl)benzamide
CID 167751843
N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]furan-2-carboxamide
CID 121126923
methyl (2R)-2-[[2-(tert-butylamino)-2-oxoethyl]amino]-2-(2,3-dihydro-1-benzofuran-5-yl)acetate
CID 125143182
N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-3-methylbenzamide
CID 90580695
3-N-(furan-2-ylmethyl)-1-N-[(3-methylphenyl)methyl]benzene-1,3-dicarboxamide
CID 109053943
methyl 2-(3-hydroxyphenyl)-2-[[3-(2-methylpropylcarbamoyl)phenyl]methylamino]acetate
CID 75506294

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[[3-(furan-2-ylmethylcarbamoyl)phenyl]methylamino]acetate?
The IUPAC name of methyl (2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[[3-(furan-2-ylmethylcarbamoyl)phenyl]methylamino]acetate (CID 124888400) is methyl (2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[[3-(furan-2-ylmethylcarbamoyl)phenyl]methylamino]acetate.
What is the SMILES notation for methyl (2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[[3-(furan-2-ylmethylcarbamoyl)phenyl]methylamino]acetate?
The canonical SMILES for methyl (2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[[3-(furan-2-ylmethylcarbamoyl)phenyl]methylamino]acetate is COC(=O)[C@@H](NCc1cccc(C(=O)NCc2ccco2)c1)c1ccc2c(c1)CCO2.
What is the InChIKey of methyl (2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[[3-(furan-2-ylmethylcarbamoyl)phenyl]methylamino]acetate?
The InChIKey is QRFJKYFGLIEPPC-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H24N2O5/c1-29-24(28)22(18-7-8-21-17(13-18)9-11-31-21)25-14-16-4-2-5-19(12-16)23(27)26-15-20-6-3-10-30-20/h2-8,10,12-13,22,25H,9,11,14-15H2,1H3,(H,26,27)/t22-/m0/s1.
What are the key properties of methyl (2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[[3-(furan-2-ylmethylcarbamoyl)phenyl]methylamino]acetate?
methyl (2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[[3-(furan-2-ylmethylcarbamoyl)phenyl]methylamino]acetate has a molecular weight of 420.47 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-[[3-(furan-2-ylmethylcarbamoyl)phenyl]methylamino]acetate is sourced from PubChem (CID 124888400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).