methyl 2-[2-(4-fluorophenyl)sulfanylethylamino]-4-methylpentanoate

C15H22FNO2S — CID 60692512

IUPACmethyl 2-[2-(4-fluorophenyl)sulfanylethylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NCCSc1ccc(F)cc1
InChIInChI=1S/C15H22FNO2S/c1-11(2)10-14(15(18)19-3)17-8-9-20-13-6-4-12(16)5-7-13/h4-7,11,14,17H,8-10H2,1-3H3
InChIKeyUUDVTGFEOJYPOS-UHFFFAOYSA-N
MW299.41 g/mol
LogP3.10
Rot. Bonds8

About methyl 2-[2-(4-fluorophenyl)sulfanylethylamino]-4-methylpentanoate

methyl 2-[2-(4-fluorophenyl)sulfanylethylamino]-4-methylpentanoate (PubChem CID 60692512) has the molecular formula C15H22FNO2S and a molecular weight of 299.41 g/mol. Its IUPAC name is methyl 2-[2-(4-fluorophenyl)sulfanylethylamino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[2-(4-fluorophenyl)sulfanylethylamino]-4-methylpentanoate
PubChem CID60692512
Molecular FormulaC15H22FNO2S
Molecular Weight299.41 g/mol
Exact Mass299.14
IUPAC Namemethyl 2-[2-(4-fluorophenyl)sulfanylethylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NCCSc1ccc(F)cc1
InChIInChI=1S/C15H22FNO2S/c1-11(2)10-14(15(18)19-3)17-8-9-20-13-6-4-12(16)5-7-13/h4-7,11,14,17H,8-10H2,1-3H3
InChIKeyUUDVTGFEOJYPOS-UHFFFAOYSA-N
XLogP3.10
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.10
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 2-[2-(4-fluorophenyl)sulfanylethylamino]-4-methylpentanoate?
The IUPAC name of methyl 2-[2-(4-fluorophenyl)sulfanylethylamino]-4-methylpentanoate (CID 60692512) is methyl 2-[2-(4-fluorophenyl)sulfanylethylamino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[2-(4-fluorophenyl)sulfanylethylamino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[2-(4-fluorophenyl)sulfanylethylamino]-4-methylpentanoate is COC(=O)C(CC(C)C)NCCSc1ccc(F)cc1.
What is the InChIKey of methyl 2-[2-(4-fluorophenyl)sulfanylethylamino]-4-methylpentanoate?
The InChIKey is UUDVTGFEOJYPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO2S/c1-11(2)10-14(15(18)19-3)17-8-9-20-13-6-4-12(16)5-7-13/h4-7,11,14,17H,8-10H2,1-3H3.
What are the key properties of methyl 2-[2-(4-fluorophenyl)sulfanylethylamino]-4-methylpentanoate?
methyl 2-[2-(4-fluorophenyl)sulfanylethylamino]-4-methylpentanoate has a molecular weight of 299.41 g/mol, XLogP of 3.10, 8 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)sulfanylethylamino]-4-methylpentanoate is sourced from PubChem (CID 60692512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).