[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate

C21H25NO6S — CID 2535122

IUPAC[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
SMILESCC[C@@H](C)NC(=O)COC(=O)c1ccccc1OS(=O)(=O)c1cc(C)ccc1C
InChIInChI=1S/C21H25NO6S/c1-5-16(4)22-20(23)13-27-21(24)17-8-6-7-9-18(17)28-29(25,26)19-12-14(2)10-11-15(19)3/h6-12,16H,5,13H2,1-4H3,(H,22,23)/t16-/m1/s1
InChIKeyPHEMXIUYWROKHS-MRXNPFEDSA-N
MW419.50 g/mol
LogP3.14
Rot. Bonds8

About [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate

[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate (PubChem CID 2535122) has the molecular formula C21H25NO6S and a molecular weight of 419.50 g/mol. Its IUPAC name is [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate.

Molecular Properties

Compound Name[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
PubChem CID2535122
Molecular FormulaC21H25NO6S
Molecular Weight419.50 g/mol
Exact Mass419.14
IUPAC Name[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
SMILESCC[C@@H](C)NC(=O)COC(=O)c1ccccc1OS(=O)(=O)c1cc(C)ccc1C
InChIInChI=1S/C21H25NO6S/c1-5-16(4)22-20(23)13-27-21(24)17-8-6-7-9-18(17)28-29(25,26)19-12-14(2)10-11-15(19)3/h6-12,16H,5,13H2,1-4H3,(H,22,23)/t16-/m1/s1
InChIKeyPHEMXIUYWROKHS-MRXNPFEDSA-N
XLogP3.14
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(butylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 2535132
2-oxopropyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 2535232
methyl 2-[[2-[2-(2,5-dimethylphenyl)sulfonyloxybenzoyl]oxyacetyl]amino]benzoate
CID 2535315
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519664
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 35988585
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 16543615
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 29199757
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 2611575
[4-(butan-2-ylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate
CID 3524001
(5-methyl-1,2-oxazol-3-yl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 8954366
[2-(butan-2-ylamino)-2-oxoethyl] 2-methyl-5-[(3-methylphenyl)sulfamoyl]benzoate
CID 42968167
(2-chloro-6-fluorophenyl)methyl 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 2535245

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate?
The IUPAC name of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate (CID 2535122) is [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate.
What is the SMILES notation for [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate?
The canonical SMILES for [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate is CC[C@@H](C)NC(=O)COC(=O)c1ccccc1OS(=O)(=O)c1cc(C)ccc1C.
What is the InChIKey of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate?
The InChIKey is PHEMXIUYWROKHS-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H25NO6S/c1-5-16(4)22-20(23)13-27-21(24)17-8-6-7-9-18(17)28-29(25,26)19-12-14(2)10-11-15(19)3/h6-12,16H,5,13H2,1-4H3,(H,22,23)/t16-/m1/s1.
What are the key properties of [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate?
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate has a molecular weight of 419.50 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate is sourced from PubChem (CID 2535122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).