[(2S)-3-(4-fluorophenyl)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfinate

C22H28FNO4S — CID 129096871

IUPAC[(2S)-3-(4-fluorophenyl)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfinate
SMILESCc1ccc(C(c2ccc(F)cc2)[C@@H](COS(C)=O)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H28FNO4S/c1-15-6-8-16(9-7-15)20(17-10-12-18(23)13-11-17)19(14-27-29(5)26)24-21(25)28-22(2,3)4/h6-13,19-20H,14H2,1-5H3,(H,24,25)/t19-,20?,29?/m1/s1
InChIKeyAGMIYYOJWUWIDW-ZDSGKMOVSA-N
MW421.53 g/mol
LogP4.47
Rot. Bonds7

About [(2S)-3-(4-fluorophenyl)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfinate

[(2S)-3-(4-fluorophenyl)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfinate (PubChem CID 129096871) has the molecular formula C22H28FNO4S and a molecular weight of 421.53 g/mol. Its IUPAC name is [(2S)-3-(4-fluorophenyl)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfinate.

Molecular Properties

Compound Name[(2S)-3-(4-fluorophenyl)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfinate
PubChem CID129096871
Molecular FormulaC22H28FNO4S
Molecular Weight421.53 g/mol
Exact Mass421.17
IUPAC Name[(2S)-3-(4-fluorophenyl)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfinate
SMILESCc1ccc(C(c2ccc(F)cc2)[C@@H](COS(C)=O)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H28FNO4S/c1-15-6-8-16(9-7-15)20(17-10-12-18(23)13-11-17)19(14-27-29(5)26)24-21(25)28-22(2,3)4/h6-13,19-20H,14H2,1-5H3,(H,24,25)/t19-,20?,29?/m1/s1
InChIKeyAGMIYYOJWUWIDW-ZDSGKMOVSA-N
XLogP4.47
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-3-(4-fluorophenyl)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfinate with MolForge

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Related Compounds

1,1-Dimethylethyl N-[(1R)-1-(hydroxymethyl)-2,2-diphenylethyl]carbamate
CID 20055630
Carbamic acid, N-((1R)-2-(1,1'-biphenyl)-4-YL-1-(hydroxymethyl)ethyl)-, 1,1-dimethylethyl ester
CID 71511817
methyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10915710
tert-butyl N-(3-hydroxy-1,1-diphenylpropan-2-yl)carbamate
CID 4066083
(S)-tert-Butyl (3-hydroxy-1,1-diphenylpropan-2-yl)carbamate
CID 16213633
(S)-2-((tert-Butoxycarbonyl)amino)-3-phenylpropyl methanesulfonate
CID 10065161
ethyl N-[2-[4-[4-[1-fluoro-2-(propan-2-ylsulfonylamino)ethyl]phenyl]phenyl]ethyl]carbamate
CID 9954706
methyl (2S)-3-[4-(2-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15858703
tert-butyl N-[(2S)-1-(2-fluorophenyl)-3-(methylcarbamothioyloxy)propan-2-yl]carbamate
CID 18391196
tert-butyl N-[2-[4-(2-fluorophenyl)phenyl]propyl]carbamate
CID 21893566
O-carbamoyl-N-(t-butyloxycarbonyl)-o-fluorophenylalaninol
CID 54572634
tert-butyl N-[(2S,3S,5R)-6-(2-fluorophenyl)-3-hydroxy-5-methyl-1-phenylhexan-2-yl]carbamate
CID 57050667

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(4-fluorophenyl)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfinate?
The IUPAC name of [(2S)-3-(4-fluorophenyl)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfinate (CID 129096871) is [(2S)-3-(4-fluorophenyl)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfinate.
What is the SMILES notation for [(2S)-3-(4-fluorophenyl)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfinate?
The canonical SMILES for [(2S)-3-(4-fluorophenyl)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfinate is Cc1ccc(C(c2ccc(F)cc2)[C@@H](COS(C)=O)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of [(2S)-3-(4-fluorophenyl)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfinate?
The InChIKey is AGMIYYOJWUWIDW-ZDSGKMOVSA-N. The full InChI is InChI=1S/C22H28FNO4S/c1-15-6-8-16(9-7-15)20(17-10-12-18(23)13-11-17)19(14-27-29(5)26)24-21(25)28-22(2,3)4/h6-13,19-20H,14H2,1-5H3,(H,24,25)/t19-,20?,29?/m1/s1.
What are the key properties of [(2S)-3-(4-fluorophenyl)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfinate?
[(2S)-3-(4-fluorophenyl)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfinate has a molecular weight of 421.53 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(4-fluorophenyl)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfinate is sourced from PubChem (CID 129096871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).