methyl 2-[3-(2-fluorophenyl)sulfanylpropanoylamino]-2-methylpentanoate

C16H22FNO3S — CID 134034526

IUPACmethyl 2-[3-(2-fluorophenyl)sulfanylpropanoylamino]-2-methylpentanoate
SMILESCCCC(C)(NC(=O)CCSc1ccccc1F)C(=O)OC
InChIInChI=1S/C16H22FNO3S/c1-4-10-16(2,15(20)21-3)18-14(19)9-11-22-13-8-6-5-7-12(13)17/h5-8H,4,9-11H2,1-3H3,(H,18,19)
InChIKeyHFGVRPKGTWOPRN-UHFFFAOYSA-N
MW327.42 g/mol
LogP3.16
Rot. Bonds8

About methyl 2-[3-(2-fluorophenyl)sulfanylpropanoylamino]-2-methylpentanoate

methyl 2-[3-(2-fluorophenyl)sulfanylpropanoylamino]-2-methylpentanoate (PubChem CID 134034526) has the molecular formula C16H22FNO3S and a molecular weight of 327.42 g/mol. Its IUPAC name is methyl 2-[3-(2-fluorophenyl)sulfanylpropanoylamino]-2-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[3-(2-fluorophenyl)sulfanylpropanoylamino]-2-methylpentanoate
PubChem CID134034526
Molecular FormulaC16H22FNO3S
Molecular Weight327.42 g/mol
Exact Mass327.13
IUPAC Namemethyl 2-[3-(2-fluorophenyl)sulfanylpropanoylamino]-2-methylpentanoate
SMILESCCCC(C)(NC(=O)CCSc1ccccc1F)C(=O)OC
InChIInChI=1S/C16H22FNO3S/c1-4-10-16(2,15(20)21-3)18-14(19)9-11-22-13-8-6-5-7-12(13)17/h5-8H,4,9-11H2,1-3H3,(H,18,19)
InChIKeyHFGVRPKGTWOPRN-UHFFFAOYSA-N
XLogP3.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2-fluorophenyl)sulfanylpropanoylamino]-2-methylpentanoate?
The IUPAC name of methyl 2-[3-(2-fluorophenyl)sulfanylpropanoylamino]-2-methylpentanoate (CID 134034526) is methyl 2-[3-(2-fluorophenyl)sulfanylpropanoylamino]-2-methylpentanoate.
What is the SMILES notation for methyl 2-[3-(2-fluorophenyl)sulfanylpropanoylamino]-2-methylpentanoate?
The canonical SMILES for methyl 2-[3-(2-fluorophenyl)sulfanylpropanoylamino]-2-methylpentanoate is CCCC(C)(NC(=O)CCSc1ccccc1F)C(=O)OC.
What is the InChIKey of methyl 2-[3-(2-fluorophenyl)sulfanylpropanoylamino]-2-methylpentanoate?
The InChIKey is HFGVRPKGTWOPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3S/c1-4-10-16(2,15(20)21-3)18-14(19)9-11-22-13-8-6-5-7-12(13)17/h5-8H,4,9-11H2,1-3H3,(H,18,19).
What are the key properties of methyl 2-[3-(2-fluorophenyl)sulfanylpropanoylamino]-2-methylpentanoate?
methyl 2-[3-(2-fluorophenyl)sulfanylpropanoylamino]-2-methylpentanoate has a molecular weight of 327.42 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2-fluorophenyl)sulfanylpropanoylamino]-2-methylpentanoate is sourced from PubChem (CID 134034526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).