[3-[[[(2R)-butan-2-yl]-(tert-butylcarbamoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate

C24H33N3O5S — CID 93301921

IUPAC[3-[[[(2R)-butan-2-yl]-(tert-butylcarbamoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
SMILESCC[C@@H](C)N(Cc1cccc(OS(=O)(=O)c2ccc(NC(C)=O)cc2)c1)C(=O)NC(C)(C)C
InChIInChI=1S/C24H33N3O5S/c1-7-17(2)27(23(29)26-24(4,5)6)16-19-9-8-10-21(15-19)32-33(30,31)22-13-11-20(12-14-22)25-18(3)28/h8-15,17H,7,16H2,1-6H3,(H,25,28)(H,26,29)/t17-/m1/s1
InChIKeyUNYWAQWBZCWTRI-QGZVFWFLSA-N
MW475.61 g/mol
LogP4.52
Rot. Bonds8

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

[3-[[[(2R)-butan-2-yl]-(tert-butylcarbamoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate (PubChem CID 93301921) has the molecular formula C24H33N3O5S and a molecular weight of 475.61 g/mol. Its IUPAC name is [3-[[[(2R)-butan-2-yl]-(tert-butylcarbamoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate.

Molecular Properties

Compound Name[3-[[[(2R)-butan-2-yl]-(tert-butylcarbamoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
PubChem CID93301921
Molecular FormulaC24H33N3O5S
Molecular Weight475.61 g/mol
Exact Mass475.21
IUPAC Name[3-[[[(2R)-butan-2-yl]-(tert-butylcarbamoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
SMILESCC[C@@H](C)N(Cc1cccc(OS(=O)(=O)c2ccc(NC(C)=O)cc2)c1)C(=O)NC(C)(C)C
InChIInChI=1S/C24H33N3O5S/c1-7-17(2)27(23(29)26-24(4,5)6)16-19-9-8-10-21(15-19)32-33(30,31)22-13-11-20(12-14-22)25-18(3)28/h8-15,17H,7,16H2,1-6H3,(H,25,28)(H,26,29)/t17-/m1/s1
InChIKeyUNYWAQWBZCWTRI-QGZVFWFLSA-N
XLogP4.52
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-[[[(2R)-butan-2-yl]-(tert-butylcarbamoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[[tert-butylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 42811416
[3-[[[(2S)-butan-2-yl]-(tert-butylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 93301758
[3-[[[(2S)-butan-2-yl]-(ethylcarbamoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 93301770
[3-[[[(2R)-butan-2-yl]-(ethylcarbamoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 93301769
[3-[[[(2R)-butan-2-yl]-(2-methylpropanoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 93142958
[2-[[butan-2-yl(tert-butylcarbamoyl)amino]methyl]-5-(diethylamino)phenyl] 4-acetamidobenzenesulfonate
CID 46135780
[3-[[[(2R)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92519060
[3-[[[(2S)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92519061
[3-[[propan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3638111
[3-[[butan-2-yl(dimethylcarbamoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 42775948
[3-[[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4197068
[3-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71956245

Frequently Asked Questions

What is the IUPAC name of [3-[[[(2R)-butan-2-yl]-(tert-butylcarbamoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate?
The IUPAC name of [3-[[[(2R)-butan-2-yl]-(tert-butylcarbamoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate (CID 93301921) is [3-[[[(2R)-butan-2-yl]-(tert-butylcarbamoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate.
What is the SMILES notation for [3-[[[(2R)-butan-2-yl]-(tert-butylcarbamoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate?
The canonical SMILES for [3-[[[(2R)-butan-2-yl]-(tert-butylcarbamoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate is CC[C@@H](C)N(Cc1cccc(OS(=O)(=O)c2ccc(NC(C)=O)cc2)c1)C(=O)NC(C)(C)C.
What is the InChIKey of [3-[[[(2R)-butan-2-yl]-(tert-butylcarbamoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate?
The InChIKey is UNYWAQWBZCWTRI-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H33N3O5S/c1-7-17(2)27(23(29)26-24(4,5)6)16-19-9-8-10-21(15-19)32-33(30,31)22-13-11-20(12-14-22)25-18(3)28/h8-15,17H,7,16H2,1-6H3,(H,25,28)(H,26,29)/t17-/m1/s1.
What are the key properties of [3-[[[(2R)-butan-2-yl]-(tert-butylcarbamoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate?
[3-[[[(2R)-butan-2-yl]-(tert-butylcarbamoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate has a molecular weight of 475.61 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[(2R)-butan-2-yl]-(tert-butylcarbamoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate is sourced from PubChem (CID 93301921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).