[(2S)-1-amino-1-oxopropan-2-yl] 3-[butyl(phenyl)sulfamoyl]benzoate

C20H24N2O5S — CID 2577928

IUPAC[(2S)-1-amino-1-oxopropan-2-yl] 3-[butyl(phenyl)sulfamoyl]benzoate
SMILESCCCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(N)=O)c1
InChIInChI=1S/C20H24N2O5S/c1-3-4-13-22(17-10-6-5-7-11-17)28(25,26)18-12-8-9-16(14-18)20(24)27-15(2)19(21)23/h5-12,14-15H,3-4,13H2,1-2H3,(H2,21,23)/t15-/m0/s1
InChIKeyKXAUBRJYENNAGW-HNNXBMFYSA-N
MW404.49 g/mol
LogP2.71
Rot. Bonds9

About [(2S)-1-amino-1-oxopropan-2-yl] 3-[butyl(phenyl)sulfamoyl]benzoate

[(2S)-1-amino-1-oxopropan-2-yl] 3-[butyl(phenyl)sulfamoyl]benzoate (PubChem CID 2577928) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is [(2S)-1-amino-1-oxopropan-2-yl] 3-[butyl(phenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[(2S)-1-amino-1-oxopropan-2-yl] 3-[butyl(phenyl)sulfamoyl]benzoate
PubChem CID2577928
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name[(2S)-1-amino-1-oxopropan-2-yl] 3-[butyl(phenyl)sulfamoyl]benzoate
SMILESCCCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(N)=O)c1
InChIInChI=1S/C20H24N2O5S/c1-3-4-13-22(17-10-6-5-7-11-17)28(25,26)18-12-8-9-16(14-18)20(24)27-15(2)19(21)23/h5-12,14-15H,3-4,13H2,1-2H3,(H2,21,23)/t15-/m0/s1
InChIKeyKXAUBRJYENNAGW-HNNXBMFYSA-N
XLogP2.71
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-amino-1-oxopropan-2-yl] 3-[butyl(phenyl)sulfamoyl]benzoate with MolForge

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Related Compounds

[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[butyl(phenyl)sulfamoyl]benzoate
CID 4841740
(1-amino-1-oxopropan-2-yl) 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoate
CID 4802055
[(2S)-1-amino-1-oxopropan-2-yl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2609494
3-oxobutan-2-yl 3-[benzyl(phenyl)sulfamoyl]benzoate
CID 18286020
N-(2-aminoethyl)-3-[butyl(phenyl)sulfamoyl]benzamide;hydrochloride
CID 119383856
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2595869
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[ethyl(phenyl)sulfamoyl]benzoate
CID 2579679
[(2S)-1-amino-1-oxopropan-2-yl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 2550254
3-[butyl(phenyl)sulfamoyl]-N-[2-(methylamino)ethyl]benzamide
CID 119502227
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-[butyl(phenyl)sulfamoyl]benzoate
CID 2394561
(1-amino-1-oxopropan-2-yl) 3-(benzylsulfamoyl)benzoate
CID 42900603
[(2R)-1-oxo-1-phenylpropan-2-yl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2609446

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 3-[butyl(phenyl)sulfamoyl]benzoate?
The IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 3-[butyl(phenyl)sulfamoyl]benzoate (CID 2577928) is [(2S)-1-amino-1-oxopropan-2-yl] 3-[butyl(phenyl)sulfamoyl]benzoate.
What is the SMILES notation for [(2S)-1-amino-1-oxopropan-2-yl] 3-[butyl(phenyl)sulfamoyl]benzoate?
The canonical SMILES for [(2S)-1-amino-1-oxopropan-2-yl] 3-[butyl(phenyl)sulfamoyl]benzoate is CCCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(N)=O)c1.
What is the InChIKey of [(2S)-1-amino-1-oxopropan-2-yl] 3-[butyl(phenyl)sulfamoyl]benzoate?
The InChIKey is KXAUBRJYENNAGW-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-3-4-13-22(17-10-6-5-7-11-17)28(25,26)18-12-8-9-16(14-18)20(24)27-15(2)19(21)23/h5-12,14-15H,3-4,13H2,1-2H3,(H2,21,23)/t15-/m0/s1.
What are the key properties of [(2S)-1-amino-1-oxopropan-2-yl] 3-[butyl(phenyl)sulfamoyl]benzoate?
[(2S)-1-amino-1-oxopropan-2-yl] 3-[butyl(phenyl)sulfamoyl]benzoate has a molecular weight of 404.49 g/mol, XLogP of 2.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-1-oxopropan-2-yl] 3-[butyl(phenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2577928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).