tert-butyl (2S,3R)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-phenylmethoxybutanoate

C21H22F5NO5S — CID 135257676

IUPACtert-butyl (2S,3R)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-phenylmethoxybutanoate
SMILESC[C@@H](OCc1ccccc1)[C@H](NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)OC(C)(C)C
InChIInChI=1S/C21H22F5NO5S/c1-11(31-10-12-8-6-5-7-9-12)18(20(28)32-21(2,3)4)27-33(29,30)19-16(25)14(23)13(22)15(24)17(19)26/h5-9,11,18,27H,10H2,1-4H3/t11-,18+/m1/s1
InChIKeyBMIYIMVSNSZXMT-ZMZPIMSZSA-N
MW495.47 g/mol
LogP3.98
Rot. Bonds8

About tert-butyl (2S,3R)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-phenylmethoxybutanoate

tert-butyl (2S,3R)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-phenylmethoxybutanoate (PubChem CID 135257676) has the molecular formula C21H22F5NO5S and a molecular weight of 495.47 g/mol. Its IUPAC name is tert-butyl (2S,3R)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-phenylmethoxybutanoate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-phenylmethoxybutanoate
PubChem CID135257676
Molecular FormulaC21H22F5NO5S
Molecular Weight495.47 g/mol
Exact Mass495.11
IUPAC Nametert-butyl (2S,3R)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-phenylmethoxybutanoate
SMILESC[C@@H](OCc1ccccc1)[C@H](NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)OC(C)(C)C
InChIInChI=1S/C21H22F5NO5S/c1-11(31-10-12-8-6-5-7-9-12)18(20(28)32-21(2,3)4)27-33(29,30)19-16(25)14(23)13(22)15(24)17(19)26/h5-9,11,18,27H,10H2,1-4H3/t11-,18+/m1/s1
InChIKeyBMIYIMVSNSZXMT-ZMZPIMSZSA-N
XLogP3.98
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.47
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-phenylmethoxybutanoate?
The IUPAC name of tert-butyl (2S,3R)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-phenylmethoxybutanoate (CID 135257676) is tert-butyl (2S,3R)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-phenylmethoxybutanoate.
What is the SMILES notation for tert-butyl (2S,3R)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-phenylmethoxybutanoate?
The canonical SMILES for tert-butyl (2S,3R)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-phenylmethoxybutanoate is C[C@@H](OCc1ccccc1)[C@H](NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-phenylmethoxybutanoate?
The InChIKey is BMIYIMVSNSZXMT-ZMZPIMSZSA-N. The full InChI is InChI=1S/C21H22F5NO5S/c1-11(31-10-12-8-6-5-7-9-12)18(20(28)32-21(2,3)4)27-33(29,30)19-16(25)14(23)13(22)15(24)17(19)26/h5-9,11,18,27H,10H2,1-4H3/t11-,18+/m1/s1.
What are the key properties of tert-butyl (2S,3R)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-phenylmethoxybutanoate?
tert-butyl (2S,3R)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-phenylmethoxybutanoate has a molecular weight of 495.47 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-3-phenylmethoxybutanoate is sourced from PubChem (CID 135257676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).