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

C21H24F3NO5S — CID 10671611

IUPAC[(2S)-4-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]butan-2-yl] 4-methylbenzenesulfonate
SMILESCO[C@@](C(=O)NCC[C@H](C)OS(=O)(=O)c1ccc(C)cc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C21H24F3NO5S/c1-15-9-11-18(12-10-15)31(27,28)30-16(2)13-14-25-19(26)20(29-3,21(22,23)24)17-7-5-4-6-8-17/h4-12,16H,13-14H2,1-3H3,(H,25,26)/t16-,20+/m0/s1
InChIKeyBPWJGGIDFSWJIX-OXJNMPFZSA-N
MW459.49 g/mol
LogP3.70
Rot. Bonds9

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

[(2S)-4-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]butan-2-yl] 4-methylbenzenesulfonate (PubChem CID 10671611) has the molecular formula C21H24F3NO5S and a molecular weight of 459.49 g/mol. Its IUPAC name is [(2S)-4-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]butan-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-4-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]butan-2-yl] 4-methylbenzenesulfonate
PubChem CID10671611
Molecular FormulaC21H24F3NO5S
Molecular Weight459.49 g/mol
Exact Mass459.13
IUPAC Name[(2S)-4-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]butan-2-yl] 4-methylbenzenesulfonate
SMILESCO[C@@](C(=O)NCC[C@H](C)OS(=O)(=O)c1ccc(C)cc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C21H24F3NO5S/c1-15-9-11-18(12-10-15)31(27,28)30-16(2)13-14-25-19(26)20(29-3,21(22,23)24)17-7-5-4-6-8-17/h4-12,16H,13-14H2,1-3H3,(H,25,26)/t16-,20+/m0/s1
InChIKeyBPWJGGIDFSWJIX-OXJNMPFZSA-N
XLogP3.70
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 53.70
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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Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]butan-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-4-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]butan-2-yl] 4-methylbenzenesulfonate (CID 10671611) is [(2S)-4-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]butan-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-4-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]butan-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-4-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]butan-2-yl] 4-methylbenzenesulfonate is CO[C@@](C(=O)NCC[C@H](C)OS(=O)(=O)c1ccc(C)cc1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(2S)-4-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]butan-2-yl] 4-methylbenzenesulfonate?
The InChIKey is BPWJGGIDFSWJIX-OXJNMPFZSA-N. The full InChI is InChI=1S/C21H24F3NO5S/c1-15-9-11-18(12-10-15)31(27,28)30-16(2)13-14-25-19(26)20(29-3,21(22,23)24)17-7-5-4-6-8-17/h4-12,16H,13-14H2,1-3H3,(H,25,26)/t16-,20+/m0/s1.
What are the key properties of [(2S)-4-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]butan-2-yl] 4-methylbenzenesulfonate?
[(2S)-4-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]butan-2-yl] 4-methylbenzenesulfonate has a molecular weight of 459.49 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]butan-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10671611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).