[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate

C16H22N2O6S — CID 8580154

IUPAC[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate
SMILESCOc1ccc(OC)c(C(=O)COC(=O)[C@@H](CCSC)NC(N)=O)c1
InChIInChI=1S/C16H22N2O6S/c1-22-10-4-5-14(23-2)11(8-10)13(19)9-24-15(20)12(6-7-25-3)18-16(17)21/h4-5,8,12H,6-7,9H2,1-3H3,(H3,17,18,21)/t12-/m1/s1
InChIKeyXFQGXIPRASCTSG-GFCCVEGCSA-N
MW370.43 g/mol
LogP1.22
Rot. Bonds10

About [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate

[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate (PubChem CID 8580154) has the molecular formula C16H22N2O6S and a molecular weight of 370.43 g/mol. Its IUPAC name is [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate
PubChem CID8580154
Molecular FormulaC16H22N2O6S
Molecular Weight370.43 g/mol
Exact Mass370.12
IUPAC Name[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate
SMILESCOc1ccc(OC)c(C(=O)COC(=O)[C@@H](CCSC)NC(N)=O)c1
InChIInChI=1S/C16H22N2O6S/c1-22-10-4-5-14(23-2)11(8-10)13(19)9-24-15(20)12(6-7-25-3)18-16(17)21/h4-5,8,12H,6-7,9H2,1-3H3,(H3,17,18,21)/t12-/m1/s1
InChIKeyXFQGXIPRASCTSG-GFCCVEGCSA-N
XLogP1.22
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate with MolForge

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Related Compounds

[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8580306
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] carbamate
CID 119090108
[2-(4-ethoxyphenyl)-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8580195
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-ethylbutanoate
CID 2360410
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8580183
(2S)-2-(carbamoylamino)-N-(3,5-dimethoxyphenyl)-4-methylsulfanylbutanamide
CID 9453760
(2R)-2-(carbamoylamino)-N-(3,5-dimethoxyphenyl)-4-methylsulfanylbutanamide
CID 9453759
(2R)-2-[(2-amino-5-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104909181
(2R)-2-(carbamoylamino)-N-(3-chloro-4-methoxyphenyl)-4-methylsulfanylbutanamide
CID 2098066
(4-methylphenyl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8579686
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55373794
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8580224

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
The IUPAC name of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate (CID 8580154) is [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate.
What is the SMILES notation for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
The canonical SMILES for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate is COc1ccc(OC)c(C(=O)COC(=O)[C@@H](CCSC)NC(N)=O)c1.
What is the InChIKey of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
The InChIKey is XFQGXIPRASCTSG-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H22N2O6S/c1-22-10-4-5-14(23-2)11(8-10)13(19)9-24-15(20)12(6-7-25-3)18-16(17)21/h4-5,8,12H,6-7,9H2,1-3H3,(H3,17,18,21)/t12-/m1/s1.
What are the key properties of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate has a molecular weight of 370.43 g/mol, XLogP of 1.22, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate is sourced from PubChem (CID 8580154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).