methyl (5S)-5-[[(R)-tert-butylsulfinyl]amino]-4,4,6-trifluoro-5-(2-fluorophenyl)hexanoate

C17H23F4NO3S — CID 121342536

IUPACmethyl (5S)-5-[[(R)-tert-butylsulfinyl]amino]-4,4,6-trifluoro-5-(2-fluorophenyl)hexanoate
SMILESCOC(=O)CCC(F)(F)[C@](CF)(N[S@](=O)C(C)(C)C)c1ccccc1F
InChIInChI=1S/C17H23F4NO3S/c1-15(2,3)26(24)22-16(11-18,12-7-5-6-8-13(12)19)17(20,21)10-9-14(23)25-4/h5-8,22H,9-11H2,1-4H3/t16-,26-/m1/s1
InChIKeyIDMUFKLPJICCEC-AKJBCIBTSA-N
MW397.43 g/mol
LogP3.63
Rot. Bonds8

About methyl (5S)-5-[[(R)-tert-butylsulfinyl]amino]-4,4,6-trifluoro-5-(2-fluorophenyl)hexanoate

methyl (5S)-5-[[(R)-tert-butylsulfinyl]amino]-4,4,6-trifluoro-5-(2-fluorophenyl)hexanoate (PubChem CID 121342536) has the molecular formula C17H23F4NO3S and a molecular weight of 397.43 g/mol. Its IUPAC name is methyl (5S)-5-[[(R)-tert-butylsulfinyl]amino]-4,4,6-trifluoro-5-(2-fluorophenyl)hexanoate.

Molecular Properties

Compound Namemethyl (5S)-5-[[(R)-tert-butylsulfinyl]amino]-4,4,6-trifluoro-5-(2-fluorophenyl)hexanoate
PubChem CID121342536
Molecular FormulaC17H23F4NO3S
Molecular Weight397.43 g/mol
Exact Mass397.13
IUPAC Namemethyl (5S)-5-[[(R)-tert-butylsulfinyl]amino]-4,4,6-trifluoro-5-(2-fluorophenyl)hexanoate
SMILESCOC(=O)CCC(F)(F)[C@](CF)(N[S@](=O)C(C)(C)C)c1ccccc1F
InChIInChI=1S/C17H23F4NO3S/c1-15(2,3)26(24)22-16(11-18,12-7-5-6-8-13(12)19)17(20,21)10-9-14(23)25-4/h5-8,22H,9-11H2,1-4H3/t16-,26-/m1/s1
InChIKeyIDMUFKLPJICCEC-AKJBCIBTSA-N
XLogP3.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (5S)-5-[[(R)-tert-butylsulfinyl]amino]-4,4,6-trifluoro-5-(2-fluorophenyl)hexanoate?
The IUPAC name of methyl (5S)-5-[[(R)-tert-butylsulfinyl]amino]-4,4,6-trifluoro-5-(2-fluorophenyl)hexanoate (CID 121342536) is methyl (5S)-5-[[(R)-tert-butylsulfinyl]amino]-4,4,6-trifluoro-5-(2-fluorophenyl)hexanoate.
What is the SMILES notation for methyl (5S)-5-[[(R)-tert-butylsulfinyl]amino]-4,4,6-trifluoro-5-(2-fluorophenyl)hexanoate?
The canonical SMILES for methyl (5S)-5-[[(R)-tert-butylsulfinyl]amino]-4,4,6-trifluoro-5-(2-fluorophenyl)hexanoate is COC(=O)CCC(F)(F)[C@](CF)(N[S@](=O)C(C)(C)C)c1ccccc1F.
What is the InChIKey of methyl (5S)-5-[[(R)-tert-butylsulfinyl]amino]-4,4,6-trifluoro-5-(2-fluorophenyl)hexanoate?
The InChIKey is IDMUFKLPJICCEC-AKJBCIBTSA-N. The full InChI is InChI=1S/C17H23F4NO3S/c1-15(2,3)26(24)22-16(11-18,12-7-5-6-8-13(12)19)17(20,21)10-9-14(23)25-4/h5-8,22H,9-11H2,1-4H3/t16-,26-/m1/s1.
What are the key properties of methyl (5S)-5-[[(R)-tert-butylsulfinyl]amino]-4,4,6-trifluoro-5-(2-fluorophenyl)hexanoate?
methyl (5S)-5-[[(R)-tert-butylsulfinyl]amino]-4,4,6-trifluoro-5-(2-fluorophenyl)hexanoate has a molecular weight of 397.43 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-5-[[(R)-tert-butylsulfinyl]amino]-4,4,6-trifluoro-5-(2-fluorophenyl)hexanoate is sourced from PubChem (CID 121342536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).