methyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate

C15H20F3NO4S — CID 168802536

IUPACmethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate
SMILESCOC(=O)C[C@H](N[S@](=O)C(C)(C)C)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C15H20F3NO4S/c1-14(2,3)24(21)19-12(9-13(20)22-4)10-6-5-7-11(8-10)23-15(16,17)18/h5-8,12,19H,9H2,1-4H3/t12-,24+/m0/s1
InChIKeyKIXQXZRZWPPWCF-FNODVLLQSA-N
MW367.39 g/mol
LogP3.24
Rot. Bonds6

About methyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate

methyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate (PubChem CID 168802536) has the molecular formula C15H20F3NO4S and a molecular weight of 367.39 g/mol. Its IUPAC name is methyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate
PubChem CID168802536
Molecular FormulaC15H20F3NO4S
Molecular Weight367.39 g/mol
Exact Mass367.11
IUPAC Namemethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate
SMILESCOC(=O)C[C@H](N[S@](=O)C(C)(C)C)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C15H20F3NO4S/c1-14(2,3)24(21)19-12(9-13(20)22-4)10-6-5-7-11(8-10)23-15(16,17)18/h5-8,12,19H,9H2,1-4H3/t12-,24+/m0/s1
InChIKeyKIXQXZRZWPPWCF-FNODVLLQSA-N
XLogP3.24
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.39
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(tert-butylsulfinylamino)-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate
CID 169493814
methyl 3-[(2-aminoacetyl)amino]-3-[3-(trifluoromethoxy)phenyl]propanoate
CID 18518052
methyl (3S)-3-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171243091
methyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate
CID 11037191
(S)-2-methyl-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]propane-2-sulfinamide;(1S)-1-[3-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
CID 157229998
N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 139414582
(R)-N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 139414588
methyl (3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-[6-(difluoromethyl)-4-(2,6-dimethylphenyl)-2-pyridinyl]propanoate
CID 176690680
3-(ethylamino)-3-[3-(trifluoromethoxy)phenyl]propanamide
CID 107105283
(3S)-3-hydroxy-N-[(1R)-2-methoxy-1-[3-(trifluoromethoxy)phenyl]ethyl]-4,4-dimethylpentanamide
CID 139414551
3-amino-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 53441902
(S)-2-methyl-N-[(1R)-3-oxo-1-phenylbutyl]propane-2-sulfinamide
CID 11288614

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate?
The IUPAC name of methyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate (CID 168802536) is methyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate.
What is the SMILES notation for methyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate?
The canonical SMILES for methyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate is COC(=O)C[C@H](N[S@](=O)C(C)(C)C)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of methyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate?
The InChIKey is KIXQXZRZWPPWCF-FNODVLLQSA-N. The full InChI is InChI=1S/C15H20F3NO4S/c1-14(2,3)24(21)19-12(9-13(20)22-4)10-6-5-7-11(8-10)23-15(16,17)18/h5-8,12,19H,9H2,1-4H3/t12-,24+/m0/s1.
What are the key properties of methyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate?
methyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate has a molecular weight of 367.39 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoate is sourced from PubChem (CID 168802536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).