2,2-difluoro-3-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C16H21F2NO7S — CID 88926913

IUPAC2,2-difluoro-3-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCc1ccc(S(=O)(=O)OC(CNC(=O)OC(C)(C)C)C(F)(F)C(=O)O)cc1
InChIInChI=1S/C16H21F2NO7S/c1-10-5-7-11(8-6-10)27(23,24)26-12(16(17,18)13(20)21)9-19-14(22)25-15(2,3)4/h5-8,12H,9H2,1-4H3,(H,19,22)(H,20,21)
InChIKeyBUGFKQPRHXSWDY-UHFFFAOYSA-N
MW409.41 g/mol
LogP2.31
Rot. Bonds7

About 2,2-difluoro-3-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

2,2-difluoro-3-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 88926913) has the molecular formula C16H21F2NO7S and a molecular weight of 409.41 g/mol. Its IUPAC name is 2,2-difluoro-3-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID88926913
Molecular FormulaC16H21F2NO7S
Molecular Weight409.41 g/mol
Exact Mass409.10
IUPAC Name2,2-difluoro-3-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCc1ccc(S(=O)(=O)OC(CNC(=O)OC(C)(C)C)C(F)(F)C(=O)O)cc1
InChIInChI=1S/C16H21F2NO7S/c1-10-5-7-11(8-6-10)27(23,24)26-12(16(17,18)13(20)21)9-19-14(22)25-15(2,3)4/h5-8,12H,9H2,1-4H3,(H,19,22)(H,20,21)
InChIKeyBUGFKQPRHXSWDY-UHFFFAOYSA-N
XLogP2.31
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate
CID 54063340
1,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl 4-methylbenzenesulfonate
CID 121265087
[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 4-methylbenzenesulfonate
CID 10246973
3,3,3-trifluoro-2-(4-methylphenyl)sulfonyloxypropane-1-sulfonic acid
CID 129061748
[1,1,2,2-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate
CID 89368645
tert-butyl N-[2-(4-methylphenyl)sulfonylethyl]carbamate
CID 67213765
[(1R)-1-[(1S,2S,5S)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate
CID 87402280
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 146225806
tert-butyl (2S,4R)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoate
CID 58462446
(4-methylphenyl)sulfonyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 138114183
ethyl 5,5,5-trifluoro-4-(4-methylphenyl)sulfonyloxypentanoate
CID 13379934
tert-butyl (2R,4S)-5-(methylamino)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 89181966

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of 2,2-difluoro-3-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 88926913) is 2,2-difluoro-3-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for 2,2-difluoro-3-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for 2,2-difluoro-3-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is Cc1ccc(S(=O)(=O)OC(CNC(=O)OC(C)(C)C)C(F)(F)C(=O)O)cc1.
What is the InChIKey of 2,2-difluoro-3-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is BUGFKQPRHXSWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO7S/c1-10-5-7-11(8-6-10)27(23,24)26-12(16(17,18)13(20)21)9-19-14(22)25-15(2,3)4/h5-8,12H,9H2,1-4H3,(H,19,22)(H,20,21).
What are the key properties of 2,2-difluoro-3-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
2,2-difluoro-3-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 409.41 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 88926913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).