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

C15H20FNO3S — CID 43423731

IUPACmethyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylpentanoate
SMILESCCCC(C)(NC(=O)CSc1ccc(F)cc1)C(=O)OC
InChIInChI=1S/C15H20FNO3S/c1-4-9-15(2,14(19)20-3)17-13(18)10-21-12-7-5-11(16)6-8-12/h5-8H,4,9-10H2,1-3H3,(H,17,18)
InChIKeyFOKNBBXJCFFRTE-UHFFFAOYSA-N
MW313.39 g/mol
LogP2.77
Rot. Bonds7

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

methyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylpentanoate (PubChem CID 43423731) has the molecular formula C15H20FNO3S and a molecular weight of 313.39 g/mol. Its IUPAC name is methyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylpentanoate
PubChem CID43423731
Molecular FormulaC15H20FNO3S
Molecular Weight313.39 g/mol
Exact Mass313.11
IUPAC Namemethyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylpentanoate
SMILESCCCC(C)(NC(=O)CSc1ccc(F)cc1)C(=O)OC
InChIInChI=1S/C15H20FNO3S/c1-4-9-15(2,14(19)20-3)17-13(18)10-21-12-7-5-11(16)6-8-12/h5-8H,4,9-10H2,1-3H3,(H,17,18)
InChIKeyFOKNBBXJCFFRTE-UHFFFAOYSA-N
XLogP2.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylpentanoate?
The IUPAC name of methyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylpentanoate (CID 43423731) is methyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylpentanoate.
What is the SMILES notation for methyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylpentanoate?
The canonical SMILES for methyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylpentanoate is CCCC(C)(NC(=O)CSc1ccc(F)cc1)C(=O)OC.
What is the InChIKey of methyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylpentanoate?
The InChIKey is FOKNBBXJCFFRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3S/c1-4-9-15(2,14(19)20-3)17-13(18)10-21-12-7-5-11(16)6-8-12/h5-8H,4,9-10H2,1-3H3,(H,17,18).
What are the key properties of methyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylpentanoate?
methyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylpentanoate has a molecular weight of 313.39 g/mol, XLogP of 2.77, 7 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-methylpentanoate is sourced from PubChem (CID 43423731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).