[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(benzenesulfonamido)benzoate

C20H24N2O5S — CID 7247756

IUPAC[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(benzenesulfonamido)benzoate
SMILESCCC[C@@H](C)NC(=O)COC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C20H24N2O5S/c1-3-8-15(2)21-19(23)14-27-20(24)16-9-7-10-17(13-16)22-28(25,26)18-11-5-4-6-12-18/h4-7,9-13,15,22H,3,8,14H2,1-2H3,(H,21,23)/t15-/m1/s1
InChIKeyHGJXKHCQDMJNRL-OAHLLOKOSA-N
MW404.49 g/mol
LogP2.95
Rot. Bonds9

About [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(benzenesulfonamido)benzoate

[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(benzenesulfonamido)benzoate (PubChem CID 7247756) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(benzenesulfonamido)benzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(benzenesulfonamido)benzoate
PubChem CID7247756
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(benzenesulfonamido)benzoate
SMILESCCC[C@@H](C)NC(=O)COC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C20H24N2O5S/c1-3-8-15(2)21-19(23)14-27-20(24)16-9-7-10-17(13-16)22-28(25,26)18-11-5-4-6-12-18/h4-7,9-13,15,22H,3,8,14H2,1-2H3,(H,21,23)/t15-/m1/s1
InChIKeyHGJXKHCQDMJNRL-OAHLLOKOSA-N
XLogP2.95
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(benzenesulfonamido)benzoate with MolForge

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Related Compounds

[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 3-(benzenesulfonamido)benzoate
CID 7247757
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(benzenesulfonamido)benzoate
CID 7247748
(2-amino-2-oxoethyl) 3-(benzenesulfonamido)benzoate
CID 7249323
[2-oxo-2-(pentan-2-ylamino)ethyl] 3-(ethylsulfamoyl)benzoate
CID 42900495
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577548
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-phenoxybenzoate
CID 2511439
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 42967832
[2-oxo-2-(pentan-2-ylamino)ethyl] 3-hydroxybenzoate
CID 18073982
3-[(4-methylphenyl)sulfonylamino]-N-pentan-2-ylbenzamide
CID 19062395
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(furan-2-ylmethylsulfamoyl)benzoate
CID 7976486
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 3-methylsulfonylbenzoate
CID 2528846
[2-oxo-2-(propan-2-ylamino)ethyl] 3-[[(E)-2-phenylethenyl]sulfonylamino]benzoate
CID 2570571

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(benzenesulfonamido)benzoate?
The IUPAC name of [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(benzenesulfonamido)benzoate (CID 7247756) is [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(benzenesulfonamido)benzoate.
What is the SMILES notation for [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(benzenesulfonamido)benzoate?
The canonical SMILES for [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(benzenesulfonamido)benzoate is CCC[C@@H](C)NC(=O)COC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(benzenesulfonamido)benzoate?
The InChIKey is HGJXKHCQDMJNRL-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-3-8-15(2)21-19(23)14-27-20(24)16-9-7-10-17(13-16)22-28(25,26)18-11-5-4-6-12-18/h4-7,9-13,15,22H,3,8,14H2,1-2H3,(H,21,23)/t15-/m1/s1.
What are the key properties of [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(benzenesulfonamido)benzoate?
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(benzenesulfonamido)benzoate has a molecular weight of 404.49 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(benzenesulfonamido)benzoate is sourced from PubChem (CID 7247756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).