ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[1-(2-methoxy-4,6-dimethylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]propanoate

C22H30F3N3O4S — CID 171826085

IUPACethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[1-(2-methoxy-4,6-dimethylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]propanoate
SMILESCCOC(=O)C[C@H](N[S@](=O)C(C)(C)C)c1cn(-c2c(C)cc(C)cc2OC)nc1C(F)(F)F
InChIInChI=1S/C22H30F3N3O4S/c1-8-32-18(29)11-16(27-33(30)21(4,5)6)15-12-28(26-20(15)22(23,24)25)19-14(3)9-13(2)10-17(19)31-7/h9-10,12,16,27H,8,11H2,1-7H3/t16-,33+/m0/s1
InChIKeyZAIMLFQOHSZHAD-AESQFQPQSA-N
MW489.56 g/mol
LogP4.56
Rot. Bonds8

About ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[1-(2-methoxy-4,6-dimethylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]propanoate

ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[1-(2-methoxy-4,6-dimethylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]propanoate (PubChem CID 171826085) has the molecular formula C22H30F3N3O4S and a molecular weight of 489.56 g/mol. Its IUPAC name is ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[1-(2-methoxy-4,6-dimethylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[1-(2-methoxy-4,6-dimethylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]propanoate
PubChem CID171826085
Molecular FormulaC22H30F3N3O4S
Molecular Weight489.56 g/mol
Exact Mass489.19
IUPAC Nameethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[1-(2-methoxy-4,6-dimethylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]propanoate
SMILESCCOC(=O)C[C@H](N[S@](=O)C(C)(C)C)c1cn(-c2c(C)cc(C)cc2OC)nc1C(F)(F)F
InChIInChI=1S/C22H30F3N3O4S/c1-8-32-18(29)11-16(27-33(30)21(4,5)6)15-12-28(26-20(15)22(23,24)25)19-14(3)9-13(2)10-17(19)31-7/h9-10,12,16,27H,8,11H2,1-7H3/t16-,33+/m0/s1
InChIKeyZAIMLFQOHSZHAD-AESQFQPQSA-N
XLogP4.56
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.56
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[1-(2-methoxy-4,6-dimethylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]propanoate?
The IUPAC name of ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[1-(2-methoxy-4,6-dimethylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]propanoate (CID 171826085) is ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[1-(2-methoxy-4,6-dimethylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]propanoate.
What is the SMILES notation for ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[1-(2-methoxy-4,6-dimethylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]propanoate?
The canonical SMILES for ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[1-(2-methoxy-4,6-dimethylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]propanoate is CCOC(=O)C[C@H](N[S@](=O)C(C)(C)C)c1cn(-c2c(C)cc(C)cc2OC)nc1C(F)(F)F.
What is the InChIKey of ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[1-(2-methoxy-4,6-dimethylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]propanoate?
The InChIKey is ZAIMLFQOHSZHAD-AESQFQPQSA-N. The full InChI is InChI=1S/C22H30F3N3O4S/c1-8-32-18(29)11-16(27-33(30)21(4,5)6)15-12-28(26-20(15)22(23,24)25)19-14(3)9-13(2)10-17(19)31-7/h9-10,12,16,27H,8,11H2,1-7H3/t16-,33+/m0/s1.
What are the key properties of ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[1-(2-methoxy-4,6-dimethylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]propanoate?
ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[1-(2-methoxy-4,6-dimethylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]propanoate has a molecular weight of 489.56 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[1-(2-methoxy-4,6-dimethylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]propanoate is sourced from PubChem (CID 171826085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).