[(2R)-1-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propan-2-yl] 4-methylbenzenesulfonate

C20H22F3NO5S — CID 10671004

IUPAC[(2R)-1-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propan-2-yl] 4-methylbenzenesulfonate
SMILESCO[C@@](C(=O)NC[C@@H](C)OS(=O)(=O)c1ccc(C)cc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H22F3NO5S/c1-14-9-11-17(12-10-14)30(26,27)29-15(2)13-24-18(25)19(28-3,20(21,22)23)16-7-5-4-6-8-16/h4-12,15H,13H2,1-3H3,(H,24,25)/t15-,19-/m1/s1
InChIKeyIJFNQANGDZYFJO-DNVCBOLYSA-N
MW445.46 g/mol
LogP3.31
Rot. Bonds8

About [(2R)-1-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propan-2-yl] 4-methylbenzenesulfonate

[(2R)-1-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propan-2-yl] 4-methylbenzenesulfonate (PubChem CID 10671004) has the molecular formula C20H22F3NO5S and a molecular weight of 445.46 g/mol. Its IUPAC name is [(2R)-1-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propan-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R)-1-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propan-2-yl] 4-methylbenzenesulfonate
PubChem CID10671004
Molecular FormulaC20H22F3NO5S
Molecular Weight445.46 g/mol
Exact Mass445.12
IUPAC Name[(2R)-1-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propan-2-yl] 4-methylbenzenesulfonate
SMILESCO[C@@](C(=O)NC[C@@H](C)OS(=O)(=O)c1ccc(C)cc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H22F3NO5S/c1-14-9-11-17(12-10-14)30(26,27)29-15(2)13-24-18(25)19(28-3,20(21,22)23)16-7-5-4-6-8-16/h4-12,15H,13H2,1-3H3,(H,24,25)/t15-,19-/m1/s1
InChIKeyIJFNQANGDZYFJO-DNVCBOLYSA-N
XLogP3.31
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]ethyl]-3,3,3-trifluoro-2-methoxy-N-(4-methylphenyl)sulfonyl-2-phenylpropanamide
CID 23243493
4-[1-[(1R,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]oxy-2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]benzenesulfonyl fluoride
CID 177256782
(S)-2-(Methylamino)-2-oxo-1-phenylethyl 4-methylbenzenesulfonate
CID 57354974
4-(N,N-dimethylsulfamoyl)-N-(2-(2-fluorophenyl)-2-methoxypropyl)benzamide
CID 71810641
N-(2-(3-fluorophenyl)-2-methoxyethyl)-2-(4-(isopropylsulfonyl)phenyl)acetamide
CID 73168410
[(2S)-4-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]butan-2-yl] 4-methylbenzenesulfonate
CID 10671611
N-(cyanomethyl)-4-methyl-2-[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethoxy]pentanamide
CID 10435359
[1-[2-[3,5-Bis(trifluoromethyl)phenyl]ethylamino]-1-oxo-2-phenylpropan-2-yl] methanesulfonate
CID 57111153
2-(4-fluorobenzyloxy)-N-(4-sulfamoylphenethyl)acetamide
CID 58756933
2-(4-fluorobenzyloxy)-N-(3-(4-sulfamoylphenyl)propyl)acetamide
CID 58757001
N-(cyanomethyl)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethoxy]pentanamide
CID 87951904
4-(4-Methylphenyl)sulfonyl-2-phenylmorpholin-3-one
CID 135030100

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propan-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R)-1-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propan-2-yl] 4-methylbenzenesulfonate (CID 10671004) is [(2R)-1-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propan-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R)-1-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propan-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R)-1-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propan-2-yl] 4-methylbenzenesulfonate is CO[C@@](C(=O)NC[C@@H](C)OS(=O)(=O)c1ccc(C)cc1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(2R)-1-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propan-2-yl] 4-methylbenzenesulfonate?
The InChIKey is IJFNQANGDZYFJO-DNVCBOLYSA-N. The full InChI is InChI=1S/C20H22F3NO5S/c1-14-9-11-17(12-10-14)30(26,27)29-15(2)13-24-18(25)19(28-3,20(21,22)23)16-7-5-4-6-8-16/h4-12,15H,13H2,1-3H3,(H,24,25)/t15-,19-/m1/s1.
What are the key properties of [(2R)-1-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propan-2-yl] 4-methylbenzenesulfonate?
[(2R)-1-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propan-2-yl] 4-methylbenzenesulfonate has a molecular weight of 445.46 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propan-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10671004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).