tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-(4-ethyl-N-methylanilino)-1-oxopropan-2-yl]carbamate;sulfane

C23H30F2N2O3S — CID 160783229

IUPACtert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-(4-ethyl-N-methylanilino)-1-oxopropan-2-yl]carbamate;sulfane
SMILESCCc1ccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)OC(C)(C)C)cc1.S
InChIInChI=1S/C23H28F2N2O3.H2S/c1-6-15-7-9-19(10-8-15)27(5)21(28)20(26-22(29)30-23(2,3)4)13-16-11-17(24)14-18(25)12-16;/h7-12,14,20H,6,13H2,1-5H3,(H,26,29);1H2/t20-;/m0./s1
InChIKeySAVXLXUESJFXDZ-BDQAORGHSA-N
MW452.57 g/mol
LogP4.74
Rot. Bonds6

About tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-(4-ethyl-N-methylanilino)-1-oxopropan-2-yl]carbamate;sulfane

tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-(4-ethyl-N-methylanilino)-1-oxopropan-2-yl]carbamate;sulfane (PubChem CID 160783229) has the molecular formula C23H30F2N2O3S and a molecular weight of 452.57 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-(4-ethyl-N-methylanilino)-1-oxopropan-2-yl]carbamate;sulfane.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-(4-ethyl-N-methylanilino)-1-oxopropan-2-yl]carbamate;sulfane
PubChem CID160783229
Molecular FormulaC23H30F2N2O3S
Molecular Weight452.57 g/mol
Exact Mass452.19
IUPAC Nametert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-(4-ethyl-N-methylanilino)-1-oxopropan-2-yl]carbamate;sulfane
SMILESCCc1ccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)OC(C)(C)C)cc1.S
InChIInChI=1S/C23H28F2N2O3.H2S/c1-6-15-7-9-19(10-8-15)27(5)21(28)20(26-22(29)30-23(2,3)4)13-16-11-17(24)14-18(25)12-16;/h7-12,14,20H,6,13H2,1-5H3,(H,26,29);1H2/t20-;/m0./s1
InChIKeySAVXLXUESJFXDZ-BDQAORGHSA-N
XLogP4.74
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(2S)-1-[4-(difluoromethoxy)-N-methylanilino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamate
CID 134371554
tert-butyl N-[1-(N-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42943863
methyl 3-(4-ethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74956667
methyl (2S)-3-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11437949
methyl (2S)-3-(3-fluoro-5-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 170790955
tert-butyl N-[3-(3-bromophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]carbamate
CID 90312340
phenyl N-[(2S)-1-[4-(difluoromethoxy)-N-methylanilino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamate
CID 122648168
(2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl (2S)-2-(chloroamino)-3-(3,5-difluorophenyl)propanoate
CID 158755602
tert-butyl N-[(2S)-1-[1,3-benzothiazol-5-yl(methyl)amino]-4-(3,5-difluorophenyl)-1-oxobutan-2-yl]carbamate;molecular hydrogen
CID 145176180
hexadecyl (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 168741405
tert-butyl N-[(2S)-3-(4-fluorophenyl)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 162237928
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3,4,5-trimethoxy-N-methylanilino)propan-2-yl]carbamate
CID 118047704

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-(4-ethyl-N-methylanilino)-1-oxopropan-2-yl]carbamate;sulfane?
The IUPAC name of tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-(4-ethyl-N-methylanilino)-1-oxopropan-2-yl]carbamate;sulfane (CID 160783229) is tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-(4-ethyl-N-methylanilino)-1-oxopropan-2-yl]carbamate;sulfane.
What is the SMILES notation for tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-(4-ethyl-N-methylanilino)-1-oxopropan-2-yl]carbamate;sulfane?
The canonical SMILES for tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-(4-ethyl-N-methylanilino)-1-oxopropan-2-yl]carbamate;sulfane is CCc1ccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)OC(C)(C)C)cc1.S.
What is the InChIKey of tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-(4-ethyl-N-methylanilino)-1-oxopropan-2-yl]carbamate;sulfane?
The InChIKey is SAVXLXUESJFXDZ-BDQAORGHSA-N. The full InChI is InChI=1S/C23H28F2N2O3.H2S/c1-6-15-7-9-19(10-8-15)27(5)21(28)20(26-22(29)30-23(2,3)4)13-16-11-17(24)14-18(25)12-16;/h7-12,14,20H,6,13H2,1-5H3,(H,26,29);1H2/t20-;/m0./s1.
What are the key properties of tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-(4-ethyl-N-methylanilino)-1-oxopropan-2-yl]carbamate;sulfane?
tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-(4-ethyl-N-methylanilino)-1-oxopropan-2-yl]carbamate;sulfane has a molecular weight of 452.57 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-(4-ethyl-N-methylanilino)-1-oxopropan-2-yl]carbamate;sulfane is sourced from PubChem (CID 160783229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).