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

C23H30N2O5S — CID 93142958

IUPAC[3-[[[(2R)-butan-2-yl]-(2-methylpropanoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
SMILESCC[C@@H](C)N(Cc1cccc(OS(=O)(=O)c2ccc(NC(C)=O)cc2)c1)C(=O)C(C)C
InChIInChI=1S/C23H30N2O5S/c1-6-17(4)25(23(27)16(2)3)15-19-8-7-9-21(14-19)30-31(28,29)22-12-10-20(11-13-22)24-18(5)26/h7-14,16-17H,6,15H2,1-5H3,(H,24,26)/t17-/m1/s1
InChIKeyOTGLLHNVNOZMQH-QGZVFWFLSA-N
MW446.57 g/mol
LogP4.20
Rot. Bonds9

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

[3-[[[(2R)-butan-2-yl]-(2-methylpropanoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate (PubChem CID 93142958) has the molecular formula C23H30N2O5S and a molecular weight of 446.57 g/mol. Its IUPAC name is [3-[[[(2R)-butan-2-yl]-(2-methylpropanoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate.

Molecular Properties

Compound Name[3-[[[(2R)-butan-2-yl]-(2-methylpropanoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
PubChem CID93142958
Molecular FormulaC23H30N2O5S
Molecular Weight446.57 g/mol
Exact Mass446.19
IUPAC Name[3-[[[(2R)-butan-2-yl]-(2-methylpropanoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
SMILESCC[C@@H](C)N(Cc1cccc(OS(=O)(=O)c2ccc(NC(C)=O)cc2)c1)C(=O)C(C)C
InChIInChI=1S/C23H30N2O5S/c1-6-17(4)25(23(27)16(2)3)15-19-8-7-9-21(14-19)30-31(28,29)22-12-10-20(11-13-22)24-18(5)26/h7-14,16-17H,6,15H2,1-5H3,(H,24,26)/t17-/m1/s1
InChIKeyOTGLLHNVNOZMQH-QGZVFWFLSA-N
XLogP4.20
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 54.20
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

[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]-(tert-butylcarbamoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 93301921
[5-[[[(2S)-butan-2-yl]-(2-methylpropanoyl)amino]methyl]-2-methoxyphenyl] 4-acetamidobenzenesulfonate
CID 93302015
[3-[[tert-butylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 42811416
[3-[[butan-2-yl(dimethylcarbamoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 42775948
[3-[[[(2S)-butan-2-yl]-(tert-butylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 93301758
[3-[[[(2R)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92519060
[3-[[[(2R)-butan-2-yl]-(3-fluorobenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92519070
[3-[[[(2S)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92519061
[3-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 93010674
[3-[[propan-2-yl-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3638111

Frequently Asked Questions

What is the IUPAC name of [3-[[[(2R)-butan-2-yl]-(2-methylpropanoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate?
The IUPAC name of [3-[[[(2R)-butan-2-yl]-(2-methylpropanoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate (CID 93142958) is [3-[[[(2R)-butan-2-yl]-(2-methylpropanoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate.
What is the SMILES notation for [3-[[[(2R)-butan-2-yl]-(2-methylpropanoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate?
The canonical SMILES for [3-[[[(2R)-butan-2-yl]-(2-methylpropanoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate is CC[C@@H](C)N(Cc1cccc(OS(=O)(=O)c2ccc(NC(C)=O)cc2)c1)C(=O)C(C)C.
What is the InChIKey of [3-[[[(2R)-butan-2-yl]-(2-methylpropanoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate?
The InChIKey is OTGLLHNVNOZMQH-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H30N2O5S/c1-6-17(4)25(23(27)16(2)3)15-19-8-7-9-21(14-19)30-31(28,29)22-12-10-20(11-13-22)24-18(5)26/h7-14,16-17H,6,15H2,1-5H3,(H,24,26)/t17-/m1/s1.
What are the key properties of [3-[[[(2R)-butan-2-yl]-(2-methylpropanoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate?
[3-[[[(2R)-butan-2-yl]-(2-methylpropanoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate has a molecular weight of 446.57 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[(2R)-butan-2-yl]-(2-methylpropanoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate is sourced from PubChem (CID 93142958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).