methyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylpropanoate

C13H16FNO3S — CID 30875855

IUPACmethyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC(=O)CSc1ccc(F)cc1
InChIInChI=1S/C13H16FNO3S/c1-13(2,12(17)18-3)15-11(16)8-19-10-6-4-9(14)5-7-10/h4-7H,8H2,1-3H3,(H,15,16)
InChIKeyYCUCSAVGYXFVLF-UHFFFAOYSA-N
MW285.34 g/mol
LogP1.99
Rot. Bonds5

About methyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylpropanoate

methyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylpropanoate (PubChem CID 30875855) has the molecular formula C13H16FNO3S and a molecular weight of 285.34 g/mol. Its IUPAC name is methyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylpropanoate
PubChem CID30875855
Molecular FormulaC13H16FNO3S
Molecular Weight285.34 g/mol
Exact Mass285.08
IUPAC Namemethyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC(=O)CSc1ccc(F)cc1
InChIInChI=1S/C13H16FNO3S/c1-13(2,12(17)18-3)15-11(16)8-19-10-6-4-9(14)5-7-10/h4-7H,8H2,1-3H3,(H,15,16)
InChIKeyYCUCSAVGYXFVLF-UHFFFAOYSA-N
XLogP1.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluorophenyl)sulfanyl-N-(1-hydroxy-3-methylpentan-3-yl)acetamide
CID 103945789
N'-[2-(4-fluorophenyl)sulfanylacetyl]-2-(4-methylphenyl)sulfanylacetohydrazide
CID 7970067
methyl 2-methyl-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]pentanoate
CID 43431443
(2S)-2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid
CID 61143830
1-(4-fluorophenyl)sulfanyl-5-methoxy-5-methylhexan-2-one
CID 103035349
N-(4-fluorophenyl)-2-(4-methylphenyl)sulfanylacetamide
CID 2824699
ethyl N-[2-(4-fluorophenyl)sulfanylacetyl]carbamate
CID 2635095
methyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-2-methylpentanoate
CID 43423729
2-(4-fluorophenyl)sulfanylacetate
CID 4115535
2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-N-(2-methoxyethyl)acetamide
CID 35608176
1-(4-fluorophenyl)sulfanyl-3-methylbut-3-en-2-one
CID 79189606
N-[(4-fluorophenyl)methyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 2629170

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylpropanoate?
The IUPAC name of methyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylpropanoate (CID 30875855) is methyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylpropanoate is COC(=O)C(C)(C)NC(=O)CSc1ccc(F)cc1.
What is the InChIKey of methyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylpropanoate?
The InChIKey is YCUCSAVGYXFVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3S/c1-13(2,12(17)18-3)15-11(16)8-19-10-6-4-9(14)5-7-10/h4-7H,8H2,1-3H3,(H,15,16).
What are the key properties of methyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylpropanoate?
methyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylpropanoate has a molecular weight of 285.34 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylpropanoate is sourced from PubChem (CID 30875855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).