methyl 6-[[2-(4-fluorophenyl)sulfanylacetyl]amino]hexanoate

C15H20FNO3S — CID 43404506

IUPACmethyl 6-[[2-(4-fluorophenyl)sulfanylacetyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)CSc1ccc(F)cc1
InChIInChI=1S/C15H20FNO3S/c1-20-15(19)5-3-2-4-10-17-14(18)11-21-13-8-6-12(16)7-9-13/h6-9H,2-5,10-11H2,1H3,(H,17,18)
InChIKeyMPFIODROPYMKIH-UHFFFAOYSA-N
MW313.39 g/mol
LogP2.77
Rot. Bonds9

About methyl 6-[[2-(4-fluorophenyl)sulfanylacetyl]amino]hexanoate

methyl 6-[[2-(4-fluorophenyl)sulfanylacetyl]amino]hexanoate (PubChem CID 43404506) has the molecular formula C15H20FNO3S and a molecular weight of 313.39 g/mol. Its IUPAC name is methyl 6-[[2-(4-fluorophenyl)sulfanylacetyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[2-(4-fluorophenyl)sulfanylacetyl]amino]hexanoate
PubChem CID43404506
Molecular FormulaC15H20FNO3S
Molecular Weight313.39 g/mol
Exact Mass313.11
IUPAC Namemethyl 6-[[2-(4-fluorophenyl)sulfanylacetyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)CSc1ccc(F)cc1
InChIInChI=1S/C15H20FNO3S/c1-20-15(19)5-3-2-4-10-17-14(18)11-21-13-8-6-12(16)7-9-13/h6-9H,2-5,10-11H2,1H3,(H,17,18)
InChIKeyMPFIODROPYMKIH-UHFFFAOYSA-N
XLogP2.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[2-(4-fluorophenyl)sulfanylacetyl]amino]hexanoate?
The IUPAC name of methyl 6-[[2-(4-fluorophenyl)sulfanylacetyl]amino]hexanoate (CID 43404506) is methyl 6-[[2-(4-fluorophenyl)sulfanylacetyl]amino]hexanoate.
What is the SMILES notation for methyl 6-[[2-(4-fluorophenyl)sulfanylacetyl]amino]hexanoate?
The canonical SMILES for methyl 6-[[2-(4-fluorophenyl)sulfanylacetyl]amino]hexanoate is COC(=O)CCCCCNC(=O)CSc1ccc(F)cc1.
What is the InChIKey of methyl 6-[[2-(4-fluorophenyl)sulfanylacetyl]amino]hexanoate?
The InChIKey is MPFIODROPYMKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3S/c1-20-15(19)5-3-2-4-10-17-14(18)11-21-13-8-6-12(16)7-9-13/h6-9H,2-5,10-11H2,1H3,(H,17,18).
What are the key properties of methyl 6-[[2-(4-fluorophenyl)sulfanylacetyl]amino]hexanoate?
methyl 6-[[2-(4-fluorophenyl)sulfanylacetyl]amino]hexanoate has a molecular weight of 313.39 g/mol, XLogP of 2.77, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[2-(4-fluorophenyl)sulfanylacetyl]amino]hexanoate is sourced from PubChem (CID 43404506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).