ethyl (4S,5R)-5-[[(R)-tert-butylsulfinyl]amino]-2,4-difluoro-5-(2-fluorophenyl)hexanoate

C18H26F3NO3S — CID 121342565

IUPACethyl (4S,5R)-5-[[(R)-tert-butylsulfinyl]amino]-2,4-difluoro-5-(2-fluorophenyl)hexanoate
SMILESCCOC(=O)C(F)C[C@H](F)[C@](C)(N[S@](=O)C(C)(C)C)c1ccccc1F
InChIInChI=1S/C18H26F3NO3S/c1-6-25-16(23)14(20)11-15(21)18(5,22-26(24)17(2,3)4)12-9-7-8-10-13(12)19/h7-10,14-15,22H,6,11H2,1-5H3/t14?,15-,18+,26+/m0/s1
InChIKeySZQUAPXLTYLLAK-LHBYCVKNSA-N
MW393.47 g/mol
LogP3.72
Rot. Bonds8

About ethyl (4S,5R)-5-[[(R)-tert-butylsulfinyl]amino]-2,4-difluoro-5-(2-fluorophenyl)hexanoate

ethyl (4S,5R)-5-[[(R)-tert-butylsulfinyl]amino]-2,4-difluoro-5-(2-fluorophenyl)hexanoate (PubChem CID 121342565) has the molecular formula C18H26F3NO3S and a molecular weight of 393.47 g/mol. Its IUPAC name is ethyl (4S,5R)-5-[[(R)-tert-butylsulfinyl]amino]-2,4-difluoro-5-(2-fluorophenyl)hexanoate.

Molecular Properties

Compound Nameethyl (4S,5R)-5-[[(R)-tert-butylsulfinyl]amino]-2,4-difluoro-5-(2-fluorophenyl)hexanoate
PubChem CID121342565
Molecular FormulaC18H26F3NO3S
Molecular Weight393.47 g/mol
Exact Mass393.16
IUPAC Nameethyl (4S,5R)-5-[[(R)-tert-butylsulfinyl]amino]-2,4-difluoro-5-(2-fluorophenyl)hexanoate
SMILESCCOC(=O)C(F)C[C@H](F)[C@](C)(N[S@](=O)C(C)(C)C)c1ccccc1F
InChIInChI=1S/C18H26F3NO3S/c1-6-25-16(23)14(20)11-15(21)18(5,22-26(24)17(2,3)4)12-9-7-8-10-13(12)19/h7-10,14-15,22H,6,11H2,1-5H3/t14?,15-,18+,26+/m0/s1
InChIKeySZQUAPXLTYLLAK-LHBYCVKNSA-N
XLogP3.72
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5R)-5-[[(R)-tert-butylsulfinyl]amino]-2,4-difluoro-5-(2-fluorophenyl)hexanoate?
The IUPAC name of ethyl (4S,5R)-5-[[(R)-tert-butylsulfinyl]amino]-2,4-difluoro-5-(2-fluorophenyl)hexanoate (CID 121342565) is ethyl (4S,5R)-5-[[(R)-tert-butylsulfinyl]amino]-2,4-difluoro-5-(2-fluorophenyl)hexanoate.
What is the SMILES notation for ethyl (4S,5R)-5-[[(R)-tert-butylsulfinyl]amino]-2,4-difluoro-5-(2-fluorophenyl)hexanoate?
The canonical SMILES for ethyl (4S,5R)-5-[[(R)-tert-butylsulfinyl]amino]-2,4-difluoro-5-(2-fluorophenyl)hexanoate is CCOC(=O)C(F)C[C@H](F)[C@](C)(N[S@](=O)C(C)(C)C)c1ccccc1F.
What is the InChIKey of ethyl (4S,5R)-5-[[(R)-tert-butylsulfinyl]amino]-2,4-difluoro-5-(2-fluorophenyl)hexanoate?
The InChIKey is SZQUAPXLTYLLAK-LHBYCVKNSA-N. The full InChI is InChI=1S/C18H26F3NO3S/c1-6-25-16(23)14(20)11-15(21)18(5,22-26(24)17(2,3)4)12-9-7-8-10-13(12)19/h7-10,14-15,22H,6,11H2,1-5H3/t14?,15-,18+,26+/m0/s1.
What are the key properties of ethyl (4S,5R)-5-[[(R)-tert-butylsulfinyl]amino]-2,4-difluoro-5-(2-fluorophenyl)hexanoate?
ethyl (4S,5R)-5-[[(R)-tert-butylsulfinyl]amino]-2,4-difluoro-5-(2-fluorophenyl)hexanoate has a molecular weight of 393.47 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5R)-5-[[(R)-tert-butylsulfinyl]amino]-2,4-difluoro-5-(2-fluorophenyl)hexanoate is sourced from PubChem (CID 121342565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).