methyl 2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-2-methylpentanoate

C15H19F2NO3S — CID 134034513

IUPACmethyl 2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-2-methylpentanoate
SMILESCCCC(C)(NC(=O)CSc1ccc(F)c(F)c1)C(=O)OC
InChIInChI=1S/C15H19F2NO3S/c1-4-7-15(2,14(20)21-3)18-13(19)9-22-10-5-6-11(16)12(17)8-10/h5-6,8H,4,7,9H2,1-3H3,(H,18,19)
InChIKeyNFEZNFNSYYYSBA-UHFFFAOYSA-N
MW331.38 g/mol
LogP2.90
Rot. Bonds7

About methyl 2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-2-methylpentanoate

methyl 2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-2-methylpentanoate (PubChem CID 134034513) has the molecular formula C15H19F2NO3S and a molecular weight of 331.38 g/mol. Its IUPAC name is methyl 2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-2-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-2-methylpentanoate
PubChem CID134034513
Molecular FormulaC15H19F2NO3S
Molecular Weight331.38 g/mol
Exact Mass331.11
IUPAC Namemethyl 2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-2-methylpentanoate
SMILESCCCC(C)(NC(=O)CSc1ccc(F)c(F)c1)C(=O)OC
InChIInChI=1S/C15H19F2NO3S/c1-4-7-15(2,14(20)21-3)18-13(19)9-22-10-5-6-11(16)12(17)8-10/h5-6,8H,4,7,9H2,1-3H3,(H,18,19)
InChIKeyNFEZNFNSYYYSBA-UHFFFAOYSA-N
XLogP2.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-2-methylpentanoate?
The IUPAC name of methyl 2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-2-methylpentanoate (CID 134034513) is methyl 2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-2-methylpentanoate.
What is the SMILES notation for methyl 2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-2-methylpentanoate?
The canonical SMILES for methyl 2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-2-methylpentanoate is CCCC(C)(NC(=O)CSc1ccc(F)c(F)c1)C(=O)OC.
What is the InChIKey of methyl 2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-2-methylpentanoate?
The InChIKey is NFEZNFNSYYYSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO3S/c1-4-7-15(2,14(20)21-3)18-13(19)9-22-10-5-6-11(16)12(17)8-10/h5-6,8H,4,7,9H2,1-3H3,(H,18,19).
What are the key properties of methyl 2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-2-methylpentanoate?
methyl 2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-2-methylpentanoate has a molecular weight of 331.38 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-2-methylpentanoate is sourced from PubChem (CID 134034513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).