[5-[[[(2S)-butan-2-yl]-(2-methoxyacetyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate

C21H26FNO6S — CID 93110757

IUPAC[5-[[[(2S)-butan-2-yl]-(2-methoxyacetyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
SMILESCC[C@H](C)N(Cc1ccc(OC)c(OS(=O)(=O)c2ccc(F)cc2)c1)C(=O)COC
InChIInChI=1S/C21H26FNO6S/c1-5-15(2)23(21(24)14-27-3)13-16-6-11-19(28-4)20(12-16)29-30(25,26)18-9-7-17(22)8-10-18/h6-12,15H,5,13-14H2,1-4H3/t15-/m0/s1
InChIKeyMUYNLIYYINDEAF-HNNXBMFYSA-N
MW439.51 g/mol
LogP3.38
Rot. Bonds10

About [5-[[[(2S)-butan-2-yl]-(2-methoxyacetyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate

[5-[[[(2S)-butan-2-yl]-(2-methoxyacetyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate (PubChem CID 93110757) has the molecular formula C21H26FNO6S and a molecular weight of 439.51 g/mol. Its IUPAC name is [5-[[[(2S)-butan-2-yl]-(2-methoxyacetyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[5-[[[(2S)-butan-2-yl]-(2-methoxyacetyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
PubChem CID93110757
Molecular FormulaC21H26FNO6S
Molecular Weight439.51 g/mol
Exact Mass439.15
IUPAC Name[5-[[[(2S)-butan-2-yl]-(2-methoxyacetyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
SMILESCC[C@H](C)N(Cc1ccc(OC)c(OS(=O)(=O)c2ccc(F)cc2)c1)C(=O)COC
InChIInChI=1S/C21H26FNO6S/c1-5-15(2)23(21(24)14-27-3)13-16-6-11-19(28-4)20(12-16)29-30(25,26)18-9-7-17(22)8-10-18/h6-12,15H,5,13-14H2,1-4H3/t15-/m0/s1
InChIKeyMUYNLIYYINDEAF-HNNXBMFYSA-N
XLogP3.38
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[5-[[butan-2-yl-(2,6-dimethoxybenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 3612740
[5-[[butan-2-yl-(2-methoxybenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 5098872
[5-[[[(2S)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 93302021
[5-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 46135402
[5-[[butan-2-yl-(2-fluorobenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 46123272
[5-[[[(2R)-butan-2-yl]-(2,4-dimethoxybenzoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 98229766
[5-[[(4-bromobenzoyl)-butan-2-ylamino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 42664941
[5-[[butan-2-yl-[(3,4-dimethylphenyl)carbamoyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 4178483
[5-[[butan-2-yl(3-phenylprop-2-enoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 4181324
[5-[[[(2R)-butan-2-yl]-[(3-methoxyphenyl)carbamoyl]amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 92961143
[2-methoxy-5-[[2-methylpropyl(pentanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4575355
[5-[[[(2S)-butan-2-yl]-(2-methylpropanoyl)amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate
CID 93302015

Frequently Asked Questions

What is the IUPAC name of [5-[[[(2S)-butan-2-yl]-(2-methoxyacetyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [5-[[[(2S)-butan-2-yl]-(2-methoxyacetyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate (CID 93110757) is [5-[[[(2S)-butan-2-yl]-(2-methoxyacetyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [5-[[[(2S)-butan-2-yl]-(2-methoxyacetyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [5-[[[(2S)-butan-2-yl]-(2-methoxyacetyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate is CC[C@H](C)N(Cc1ccc(OC)c(OS(=O)(=O)c2ccc(F)cc2)c1)C(=O)COC.
What is the InChIKey of [5-[[[(2S)-butan-2-yl]-(2-methoxyacetyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate?
The InChIKey is MUYNLIYYINDEAF-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26FNO6S/c1-5-15(2)23(21(24)14-27-3)13-16-6-11-19(28-4)20(12-16)29-30(25,26)18-9-7-17(22)8-10-18/h6-12,15H,5,13-14H2,1-4H3/t15-/m0/s1.
What are the key properties of [5-[[[(2S)-butan-2-yl]-(2-methoxyacetyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate?
[5-[[[(2S)-butan-2-yl]-(2-methoxyacetyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate has a molecular weight of 439.51 g/mol, XLogP of 3.38, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[[(2S)-butan-2-yl]-(2-methoxyacetyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 93110757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).