propyl (2S,3S)-2-(benzhydrylideneamino)-3-(tert-butylsulfinylamino)-4,4,4-trifluorobutanoate

C24H29F3N2O3S — CID 102144785

IUPACpropyl (2S,3S)-2-(benzhydrylideneamino)-3-(tert-butylsulfinylamino)-4,4,4-trifluorobutanoate
SMILESCCCOC(=O)[C@@H](N=C(c1ccccc1)c1ccccc1)[C@H](NS(=O)C(C)(C)C)C(F)(F)F
InChIInChI=1S/C24H29F3N2O3S/c1-5-16-32-22(30)20(21(24(25,26)27)29-33(31)23(2,3)4)28-19(17-12-8-6-9-13-17)18-14-10-7-11-15-18/h6-15,20-21,29H,5,16H2,1-4H3/t20-,21-,33?/m0/s1
InChIKeyIDQDKCWBTJVTIU-ZCIWFQRQSA-N
MW482.57 g/mol
LogP4.83
Rot. Bonds9

About propyl (2S,3S)-2-(benzhydrylideneamino)-3-(tert-butylsulfinylamino)-4,4,4-trifluorobutanoate

propyl (2S,3S)-2-(benzhydrylideneamino)-3-(tert-butylsulfinylamino)-4,4,4-trifluorobutanoate (PubChem CID 102144785) has the molecular formula C24H29F3N2O3S and a molecular weight of 482.57 g/mol. Its IUPAC name is propyl (2S,3S)-2-(benzhydrylideneamino)-3-(tert-butylsulfinylamino)-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Namepropyl (2S,3S)-2-(benzhydrylideneamino)-3-(tert-butylsulfinylamino)-4,4,4-trifluorobutanoate
PubChem CID102144785
Molecular FormulaC24H29F3N2O3S
Molecular Weight482.57 g/mol
Exact Mass482.19
IUPAC Namepropyl (2S,3S)-2-(benzhydrylideneamino)-3-(tert-butylsulfinylamino)-4,4,4-trifluorobutanoate
SMILESCCCOC(=O)[C@@H](N=C(c1ccccc1)c1ccccc1)[C@H](NS(=O)C(C)(C)C)C(F)(F)F
InChIInChI=1S/C24H29F3N2O3S/c1-5-16-32-22(30)20(21(24(25,26)27)29-33(31)23(2,3)4)28-19(17-12-8-6-9-13-17)18-14-10-7-11-15-18/h6-15,20-21,29H,5,16H2,1-4H3/t20-,21-,33?/m0/s1
InChIKeyIDQDKCWBTJVTIU-ZCIWFQRQSA-N
XLogP4.83
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propyl (2S,3S)-2-(benzhydrylideneamino)-3-(tert-butylsulfinylamino)-4,4,4-trifluorobutanoate?
The IUPAC name of propyl (2S,3S)-2-(benzhydrylideneamino)-3-(tert-butylsulfinylamino)-4,4,4-trifluorobutanoate (CID 102144785) is propyl (2S,3S)-2-(benzhydrylideneamino)-3-(tert-butylsulfinylamino)-4,4,4-trifluorobutanoate.
What is the SMILES notation for propyl (2S,3S)-2-(benzhydrylideneamino)-3-(tert-butylsulfinylamino)-4,4,4-trifluorobutanoate?
The canonical SMILES for propyl (2S,3S)-2-(benzhydrylideneamino)-3-(tert-butylsulfinylamino)-4,4,4-trifluorobutanoate is CCCOC(=O)[C@@H](N=C(c1ccccc1)c1ccccc1)[C@H](NS(=O)C(C)(C)C)C(F)(F)F.
What is the InChIKey of propyl (2S,3S)-2-(benzhydrylideneamino)-3-(tert-butylsulfinylamino)-4,4,4-trifluorobutanoate?
The InChIKey is IDQDKCWBTJVTIU-ZCIWFQRQSA-N. The full InChI is InChI=1S/C24H29F3N2O3S/c1-5-16-32-22(30)20(21(24(25,26)27)29-33(31)23(2,3)4)28-19(17-12-8-6-9-13-17)18-14-10-7-11-15-18/h6-15,20-21,29H,5,16H2,1-4H3/t20-,21-,33?/m0/s1.
What are the key properties of propyl (2S,3S)-2-(benzhydrylideneamino)-3-(tert-butylsulfinylamino)-4,4,4-trifluorobutanoate?
propyl (2S,3S)-2-(benzhydrylideneamino)-3-(tert-butylsulfinylamino)-4,4,4-trifluorobutanoate has a molecular weight of 482.57 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2S,3S)-2-(benzhydrylideneamino)-3-(tert-butylsulfinylamino)-4,4,4-trifluorobutanoate is sourced from PubChem (CID 102144785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).