ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[3-(2,4-difluorophenoxy)phenyl]propanoate

C21H25F2NO4S — CID 142472171

IUPACethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[3-(2,4-difluorophenoxy)phenyl]propanoate
SMILESCCOC(=O)C[C@H](N[S@](=O)C(C)(C)C)c1cccc(Oc2ccc(F)cc2F)c1
InChIInChI=1S/C21H25F2NO4S/c1-5-27-20(25)13-18(24-29(26)21(2,3)4)14-7-6-8-16(11-14)28-19-10-9-15(22)12-17(19)23/h6-12,18,24H,5,13H2,1-4H3/t18-,29+/m0/s1
InChIKeyQPDADYGRYJXASS-RBSBEOHCSA-N
MW425.50 g/mol
LogP4.80
Rot. Bonds8

About ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[3-(2,4-difluorophenoxy)phenyl]propanoate

ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[3-(2,4-difluorophenoxy)phenyl]propanoate (PubChem CID 142472171) has the molecular formula C21H25F2NO4S and a molecular weight of 425.50 g/mol. Its IUPAC name is ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[3-(2,4-difluorophenoxy)phenyl]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[3-(2,4-difluorophenoxy)phenyl]propanoate
PubChem CID142472171
Molecular FormulaC21H25F2NO4S
Molecular Weight425.50 g/mol
Exact Mass425.15
IUPAC Nameethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[3-(2,4-difluorophenoxy)phenyl]propanoate
SMILESCCOC(=O)C[C@H](N[S@](=O)C(C)(C)C)c1cccc(Oc2ccc(F)cc2F)c1
InChIInChI=1S/C21H25F2NO4S/c1-5-27-20(25)13-18(24-29(26)21(2,3)4)14-7-6-8-16(11-14)28-19-10-9-15(22)12-17(19)23/h6-12,18,24H,5,13H2,1-4H3/t18-,29+/m0/s1
InChIKeyQPDADYGRYJXASS-RBSBEOHCSA-N
XLogP4.80
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[3-(2,4-difluorophenoxy)phenyl]propanoate?
The IUPAC name of ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[3-(2,4-difluorophenoxy)phenyl]propanoate (CID 142472171) is ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[3-(2,4-difluorophenoxy)phenyl]propanoate.
What is the SMILES notation for ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[3-(2,4-difluorophenoxy)phenyl]propanoate?
The canonical SMILES for ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[3-(2,4-difluorophenoxy)phenyl]propanoate is CCOC(=O)C[C@H](N[S@](=O)C(C)(C)C)c1cccc(Oc2ccc(F)cc2F)c1.
What is the InChIKey of ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[3-(2,4-difluorophenoxy)phenyl]propanoate?
The InChIKey is QPDADYGRYJXASS-RBSBEOHCSA-N. The full InChI is InChI=1S/C21H25F2NO4S/c1-5-27-20(25)13-18(24-29(26)21(2,3)4)14-7-6-8-16(11-14)28-19-10-9-15(22)12-17(19)23/h6-12,18,24H,5,13H2,1-4H3/t18-,29+/m0/s1.
What are the key properties of ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[3-(2,4-difluorophenoxy)phenyl]propanoate?
ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[3-(2,4-difluorophenoxy)phenyl]propanoate has a molecular weight of 425.50 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[3-(2,4-difluorophenoxy)phenyl]propanoate is sourced from PubChem (CID 142472171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).