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

C21H22F5NO5S — CID 135257596

IUPACtert-butyl (2S)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-4-phenylmethoxybutanoate
SMILESCC(C)(C)OC(=O)[C@H](CCOCc1ccccc1)NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C21H22F5NO5S/c1-21(2,3)32-20(28)13(9-10-31-11-12-7-5-4-6-8-12)27-33(29,30)19-17(25)15(23)14(22)16(24)18(19)26/h4-8,13,27H,9-11H2,1-3H3/t13-/m0/s1
InChIKeyCXQRGUZZDIIXKT-ZDUSSCGKSA-N
MW495.47 g/mol
LogP3.98
Rot. Bonds9

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

tert-butyl (2S)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-4-phenylmethoxybutanoate (PubChem CID 135257596) has the molecular formula C21H22F5NO5S and a molecular weight of 495.47 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-4-phenylmethoxybutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-4-phenylmethoxybutanoate
PubChem CID135257596
Molecular FormulaC21H22F5NO5S
Molecular Weight495.47 g/mol
Exact Mass495.11
IUPAC Nametert-butyl (2S)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-4-phenylmethoxybutanoate
SMILESCC(C)(C)OC(=O)[C@H](CCOCc1ccccc1)NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C21H22F5NO5S/c1-21(2,3)32-20(28)13(9-10-31-11-12-7-5-4-6-8-12)27-33(29,30)19-17(25)15(23)14(22)16(24)18(19)26/h4-8,13,27H,9-11H2,1-3H3/t13-/m0/s1
InChIKeyCXQRGUZZDIIXKT-ZDUSSCGKSA-N
XLogP3.98
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-4-phenylmethoxybutanoate?
The IUPAC name of tert-butyl (2S)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-4-phenylmethoxybutanoate (CID 135257596) is tert-butyl (2S)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-4-phenylmethoxybutanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-4-phenylmethoxybutanoate?
The canonical SMILES for tert-butyl (2S)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-4-phenylmethoxybutanoate is CC(C)(C)OC(=O)[C@H](CCOCc1ccccc1)NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of tert-butyl (2S)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-4-phenylmethoxybutanoate?
The InChIKey is CXQRGUZZDIIXKT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22F5NO5S/c1-21(2,3)32-20(28)13(9-10-31-11-12-7-5-4-6-8-12)27-33(29,30)19-17(25)15(23)14(22)16(24)18(19)26/h4-8,13,27H,9-11H2,1-3H3/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-4-phenylmethoxybutanoate?
tert-butyl (2S)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-4-phenylmethoxybutanoate has a molecular weight of 495.47 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]-4-phenylmethoxybutanoate is sourced from PubChem (CID 135257596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).