[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl] (2R)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-tritylsulfanylpropanoate

C38H29F8NO2S — CID 142688944

IUPAC[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl] (2R)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-tritylsulfanylpropanoate
SMILESO=C(O[C@@H](c1ccc(F)cc1)C(F)(F)F)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)N[C@@H](c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C38H29F8NO2S/c39-30-20-16-25(17-21-30)33(37(41,42)43)47-32(35(48)49-34(38(44,45)46)26-18-22-31(40)23-19-26)24-50-36(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-23,32-34,47H,24H2/t32-,33-,34-/m0/s1
InChIKeyFXTPQRDDSOGJKN-AFEGWXKPSA-N
MW715.71 g/mol
LogP10.10
Rot. Bonds12

About [(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl] (2R)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-tritylsulfanylpropanoate

[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl] (2R)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-tritylsulfanylpropanoate (PubChem CID 142688944) has the molecular formula C38H29F8NO2S and a molecular weight of 715.71 g/mol. Its IUPAC name is [(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl] (2R)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-tritylsulfanylpropanoate.

Molecular Properties

Compound Name[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl] (2R)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-tritylsulfanylpropanoate
PubChem CID142688944
Molecular FormulaC38H29F8NO2S
Molecular Weight715.71 g/mol
Exact Mass715.18
IUPAC Name[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl] (2R)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-tritylsulfanylpropanoate
SMILESO=C(O[C@@H](c1ccc(F)cc1)C(F)(F)F)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)N[C@@H](c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C38H29F8NO2S/c39-30-20-16-25(17-21-30)33(37(41,42)43)47-32(35(48)49-34(38(44,45)46)26-18-22-31(40)23-19-26)24-50-36(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-23,32-34,47H,24H2/t32-,33-,34-/m0/s1
InChIKeyFXTPQRDDSOGJKN-AFEGWXKPSA-N
XLogP10.10
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.71
LogP ≤ 510.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-tritylsulfanylpropanoic acid
CID 66972585
(3R)-3-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-tritylsulfanylpropanoic acid
CID 66995462
3-(cyclopropylmethylsulfanyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanoic acid
CID 70945398
(2R)-2-(2,2,3,3,3-pentafluoropropylamino)-3-tritylsulfanylpropanoic acid
CID 86610097
(2R)-2-amino-3-[diphenyl-(4-phenylphenyl)methyl]sulfanylpropanoic acid
CID 51356551
(2,2,2-trifluoro-1-phenylethyl) hydrogen carbonate
CID 90981293
bis(2,2,2-trifluoro-1-phenylethyl) benzene-1,4-dicarboxylate
CID 91741868
2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]butanoic acid
CID 122592350
2-methylpropyl 2-acetamido-3-tritylsulfanylpropanoate
CID 167031344
(2S)-3-phenyl-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]propanoic acid
CID 58599733
methyl (2R)-2-(3-methylbut-2-enoylamino)-3-tritylsulfanylpropanoate
CID 11419785
(2R)-2-amino-N-[(2R)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]-3-tritylsulfanylpropanamide
CID 138708285

Frequently Asked Questions

What is the IUPAC name of [(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl] (2R)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-tritylsulfanylpropanoate?
The IUPAC name of [(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl] (2R)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-tritylsulfanylpropanoate (CID 142688944) is [(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl] (2R)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-tritylsulfanylpropanoate.
What is the SMILES notation for [(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl] (2R)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-tritylsulfanylpropanoate?
The canonical SMILES for [(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl] (2R)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-tritylsulfanylpropanoate is O=C(O[C@@H](c1ccc(F)cc1)C(F)(F)F)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)N[C@@H](c1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of [(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl] (2R)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-tritylsulfanylpropanoate?
The InChIKey is FXTPQRDDSOGJKN-AFEGWXKPSA-N. The full InChI is InChI=1S/C38H29F8NO2S/c39-30-20-16-25(17-21-30)33(37(41,42)43)47-32(35(48)49-34(38(44,45)46)26-18-22-31(40)23-19-26)24-50-36(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-23,32-34,47H,24H2/t32-,33-,34-/m0/s1.
What are the key properties of [(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl] (2R)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-tritylsulfanylpropanoate?
[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl] (2R)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-tritylsulfanylpropanoate has a molecular weight of 715.71 g/mol, XLogP of 10.10, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl] (2R)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-tritylsulfanylpropanoate is sourced from PubChem (CID 142688944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).