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

C25H34N2O5S — CID 93301897

IUPAC[2-[[[(2R)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
SMILESCC[C@@H](C)N(Cc1ccccc1OS(=O)(=O)c1ccc(NC(C)=O)cc1)C(=O)CC(C)(C)C
InChIInChI=1S/C25H34N2O5S/c1-7-18(2)27(24(29)16-25(4,5)6)17-20-10-8-9-11-23(20)32-33(30,31)22-14-12-21(13-15-22)26-19(3)28/h8-15,18H,7,16-17H2,1-6H3,(H,26,28)/t18-/m1/s1
InChIKeyNQXWNHVUXWFMMK-GOSISDBHSA-N
MW474.62 g/mol
LogP4.98
Rot. Bonds9

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

[2-[[[(2R)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate (PubChem CID 93301897) has the molecular formula C25H34N2O5S and a molecular weight of 474.62 g/mol. Its IUPAC name is [2-[[[(2R)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate.

Molecular Properties

Compound Name[2-[[[(2R)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
PubChem CID93301897
Molecular FormulaC25H34N2O5S
Molecular Weight474.62 g/mol
Exact Mass474.22
IUPAC Name[2-[[[(2R)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
SMILESCC[C@@H](C)N(Cc1ccccc1OS(=O)(=O)c1ccc(NC(C)=O)cc1)C(=O)CC(C)(C)C
InChIInChI=1S/C25H34N2O5S/c1-7-18(2)27(24(29)16-25(4,5)6)17-20-10-8-9-11-23(20)32-33(30,31)22-14-12-21(13-15-22)26-19(3)28/h8-15,18H,7,16-17H2,1-6H3,(H,26,28)/t18-/m1/s1
InChIKeyNQXWNHVUXWFMMK-GOSISDBHSA-N
XLogP4.98
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.62
LogP ≤ 54.98
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

[2-[[[(2R)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 93302030
[2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 46135288
[2-[[3,3-dimethylbutanoyl(furan-2-ylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 46135284
[2-[[butan-2-yl(tert-butylcarbamoyl)amino]methyl]-5-(diethylamino)phenyl] 4-acetamidobenzenesulfonate
CID 46135780
[2-[[[(2S)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]-4-chlorophenyl] 4-acetamidobenzenesulfonate
CID 93304416
[2-[[[(2S)-butan-2-yl]-(thiophene-2-carbonyl)amino]methyl]-4-chlorophenyl] 4-acetamidobenzenesulfonate
CID 93304466
[5-[[[(2S)-butan-2-yl]-(2-methylpropanoyl)amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate
CID 93302015
[2-[[(2-methoxyacetyl)-(2-methoxyethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 46135286
[3-[[[(2R)-butan-2-yl]-(2-methylpropanoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 93142958
[3-[[[(2R)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92519060
[3-[[[(2R)-butan-2-yl]-(tert-butylcarbamoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 93301921
[2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]-5-(diethylamino)phenyl] 4-acetamidobenzenesulfonate
CID 46135758

Frequently Asked Questions

What is the IUPAC name of [2-[[[(2R)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate?
The IUPAC name of [2-[[[(2R)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate (CID 93301897) is [2-[[[(2R)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate.
What is the SMILES notation for [2-[[[(2R)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate?
The canonical SMILES for [2-[[[(2R)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate is CC[C@@H](C)N(Cc1ccccc1OS(=O)(=O)c1ccc(NC(C)=O)cc1)C(=O)CC(C)(C)C.
What is the InChIKey of [2-[[[(2R)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate?
The InChIKey is NQXWNHVUXWFMMK-GOSISDBHSA-N. The full InChI is InChI=1S/C25H34N2O5S/c1-7-18(2)27(24(29)16-25(4,5)6)17-20-10-8-9-11-23(20)32-33(30,31)22-14-12-21(13-15-22)26-19(3)28/h8-15,18H,7,16-17H2,1-6H3,(H,26,28)/t18-/m1/s1.
What are the key properties of [2-[[[(2R)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate?
[2-[[[(2R)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate has a molecular weight of 474.62 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[(2R)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate is sourced from PubChem (CID 93301897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).