methyl 2-methyl-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]pentanoate

C16H23NO3S — CID 43431443

IUPACmethyl 2-methyl-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]pentanoate
SMILESCCCC(C)(NC(=O)CSc1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C16H23NO3S/c1-5-10-16(3,15(19)20-4)17-14(18)11-21-13-8-6-12(2)7-9-13/h6-9H,5,10-11H2,1-4H3,(H,17,18)
InChIKeyQGPYESMHHDZKNJ-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.94
Rot. Bonds7

About methyl 2-methyl-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]pentanoate

methyl 2-methyl-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]pentanoate (PubChem CID 43431443) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is methyl 2-methyl-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]pentanoate
PubChem CID43431443
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Namemethyl 2-methyl-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]pentanoate
SMILESCCCC(C)(NC(=O)CSc1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C16H23NO3S/c1-5-10-16(3,15(19)20-4)17-14(18)11-21-13-8-6-12(2)7-9-13/h6-9H,5,10-11H2,1-4H3,(H,17,18)
InChIKeyQGPYESMHHDZKNJ-UHFFFAOYSA-N
XLogP2.94
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 1-[[2-(2-fluorophenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylate
CID 30373067
Methyl 4-methyl-2-[(2-phenylsulfanylacetyl)amino]pentanoate
CID 11173953
cis-methyl (1R,2S)-1-acetamido-2-phenylsulfanylcyclobutane-1-carboxylate
CID 101842121
trans-methyl (1R,2R)-1-acetamido-2-phenylsulfanylcyclobutane-1-carboxylate
CID 101842123
2-(3-(Benzylthio)-3-methylbutanamido)-2-methylpropanoic acid
CID 129852465
Methyl 1-[[2-(4-fluorophenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylate
CID 32470889
Methyl 1-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylate
CID 32473045
Methyl 1-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylate
CID 32473160
Methyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylpentanoate
CID 43423731
Methyl 2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-2-methylpentanoate
CID 43431442
2-[[2-(4-Fluorophenyl)sulfanylacetyl]amino]-2-methylpentanoic acid
CID 43618716
2-[[2-[(4-Fluorophenyl)methylsulfanyl]acetyl]amino]-2-methylpentanoic acid
CID 43618734

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]pentanoate?
The IUPAC name of methyl 2-methyl-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]pentanoate (CID 43431443) is methyl 2-methyl-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]pentanoate.
What is the SMILES notation for methyl 2-methyl-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]pentanoate?
The canonical SMILES for methyl 2-methyl-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]pentanoate is CCCC(C)(NC(=O)CSc1ccc(C)cc1)C(=O)OC.
What is the InChIKey of methyl 2-methyl-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]pentanoate?
The InChIKey is QGPYESMHHDZKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-5-10-16(3,15(19)20-4)17-14(18)11-21-13-8-6-12(2)7-9-13/h6-9H,5,10-11H2,1-4H3,(H,17,18).
What are the key properties of methyl 2-methyl-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]pentanoate?
methyl 2-methyl-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]pentanoate has a molecular weight of 309.43 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]pentanoate is sourced from PubChem (CID 43431443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).