[3-[[[(2R)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

C23H30FNO4S — CID 92519060

IUPAC[3-[[[(2R)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCC[C@@H](C)N(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)C(=O)CC(C)(C)C
InChIInChI=1S/C23H30FNO4S/c1-6-17(2)25(22(26)15-23(3,4)5)16-18-8-7-9-20(14-18)29-30(27,28)21-12-10-19(24)11-13-21/h7-14,17H,6,15-16H2,1-5H3/t17-/m1/s1
InChIKeyDIJJRRMQGZWMRF-QGZVFWFLSA-N
MW435.56 g/mol
LogP5.16
Rot. Bonds8

About [3-[[[(2R)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate

[3-[[[(2R)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (PubChem CID 92519060) has the molecular formula C23H30FNO4S and a molecular weight of 435.56 g/mol. Its IUPAC name is [3-[[[(2R)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name[3-[[[(2R)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
PubChem CID92519060
Molecular FormulaC23H30FNO4S
Molecular Weight435.56 g/mol
Exact Mass435.19
IUPAC Name[3-[[[(2R)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
SMILESCC[C@@H](C)N(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)C(=O)CC(C)(C)C
InChIInChI=1S/C23H30FNO4S/c1-6-17(2)25(22(26)15-23(3,4)5)16-18-8-7-9-20(14-18)29-30(27,28)21-12-10-19(24)11-13-21/h7-14,17H,6,15-16H2,1-5H3/t17-/m1/s1
InChIKeyDIJJRRMQGZWMRF-QGZVFWFLSA-N
XLogP5.16
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.56
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[[[(2S)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92519061
[3-[[butan-2-yl(dimethylcarbamoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 42775948
[3-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 93010674
[3-[[[(2R)-butan-2-yl]-(3-fluorobenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92519070
[3-[[[(2R)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92519056
[3-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4564259
[3-[[cyclopropylmethyl(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 71954865
[3-[[nonanoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5169794
[3-[[benzoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3577674
[3-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 93301845
[3-[[[(2S)-butan-2-yl]-(tert-butylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 93301758
[3-[[[(2R)-butan-2-yl]-(tert-butylcarbamoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 93301921

Frequently Asked Questions

What is the IUPAC name of [3-[[[(2R)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The IUPAC name of [3-[[[(2R)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate (CID 92519060) is [3-[[[(2R)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate.
What is the SMILES notation for [3-[[[(2R)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The canonical SMILES for [3-[[[(2R)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is CC[C@@H](C)N(Cc1cccc(OS(=O)(=O)c2ccc(F)cc2)c1)C(=O)CC(C)(C)C.
What is the InChIKey of [3-[[[(2R)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
The InChIKey is DIJJRRMQGZWMRF-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H30FNO4S/c1-6-17(2)25(22(26)15-23(3,4)5)16-18-8-7-9-20(14-18)29-30(27,28)21-12-10-19(24)11-13-21/h7-14,17H,6,15-16H2,1-5H3/t17-/m1/s1.
What are the key properties of [3-[[[(2R)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate?
[3-[[[(2R)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate has a molecular weight of 435.56 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[(2R)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate is sourced from PubChem (CID 92519060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).