[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate

C22H22N2O5 — CID 7617953

IUPAC[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
SMILESCNC(=O)NC(=O)[C@@H](OC(=O)Cc1coc2c(C)c(C)ccc12)c1ccccc1
InChIInChI=1S/C22H22N2O5/c1-13-9-10-17-16(12-28-19(17)14(13)2)11-18(25)29-20(15-7-5-4-6-8-15)21(26)24-22(27)23-3/h4-10,12,20H,11H2,1-3H3,(H2,23,24,26,27)/t20-/m0/s1
InChIKeyNFTUSZGZVDZQEV-FQEVSTJZSA-N
MW394.43 g/mol
LogP3.33
Rot. Bonds5

About [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate

[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate (PubChem CID 7617953) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
PubChem CID7617953
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
SMILESCNC(=O)NC(=O)[C@@H](OC(=O)Cc1coc2c(C)c(C)ccc12)c1ccccc1
InChIInChI=1S/C22H22N2O5/c1-13-9-10-17-16(12-28-19(17)14(13)2)11-18(25)29-20(15-7-5-4-6-8-15)21(26)24-22(27)23-3/h4-10,12,20H,11H2,1-3H3,(H2,23,24,26,27)/t20-/m0/s1
InChIKeyNFTUSZGZVDZQEV-FQEVSTJZSA-N
XLogP3.33
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2-methylphenyl)acetate
CID 55358992
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-methoxyacetate
CID 7776199
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2-methylphenyl)sulfanylacetate
CID 7229689
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (3R)-3-phenylbutanoate
CID 7228141
(2-methoxyphenyl) 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 8778381
[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 8984198
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2,5-dimethylbenzoate
CID 2674912
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(3-methoxyphenyl)acetate
CID 7840289
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(2-methoxyphenyl)propanoate
CID 8524352
[2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 46811429
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-phenylacetate
CID 7875023
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7676495

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate?
The IUPAC name of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate (CID 7617953) is [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate.
What is the SMILES notation for [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate?
The canonical SMILES for [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate is CNC(=O)NC(=O)[C@@H](OC(=O)Cc1coc2c(C)c(C)ccc12)c1ccccc1.
What is the InChIKey of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate?
The InChIKey is NFTUSZGZVDZQEV-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-13-9-10-17-16(12-28-19(17)14(13)2)11-18(25)29-20(15-7-5-4-6-8-15)21(26)24-22(27)23-3/h4-10,12,20H,11H2,1-3H3,(H2,23,24,26,27)/t20-/m0/s1.
What are the key properties of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate?
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate has a molecular weight of 394.43 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 7617953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).