[1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate

C24H31N3O6S — CID 55937349

IUPAC[1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
SMILESCc1cccc(C(=O)N[C@H](C(=O)OC(C)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)C(C)C)c1
InChIInChI=1S/C24H31N3O6S/c1-15(2)21(27-23(29)19-7-5-6-16(3)14-19)24(30)33-17(4)22(28)26-13-12-18-8-10-20(11-9-18)34(25,31)32/h5-11,14-15,17,21H,12-13H2,1-4H3,(H,26,28)(H,27,29)(H2,25,31,32)/t17?,21-/m0/s1
InChIKeyXCWKVUVEOZMMEO-LFABVHOISA-N
MW489.59 g/mol
LogP1.69
Rot. Bonds10

About [1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate

[1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate (PubChem CID 55937349) has the molecular formula C24H31N3O6S and a molecular weight of 489.59 g/mol. Its IUPAC name is [1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate.

Molecular Properties

Compound Name[1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
PubChem CID55937349
Molecular FormulaC24H31N3O6S
Molecular Weight489.59 g/mol
Exact Mass489.19
IUPAC Name[1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
SMILESCc1cccc(C(=O)N[C@H](C(=O)OC(C)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)C(C)C)c1
InChIInChI=1S/C24H31N3O6S/c1-15(2)21(27-23(29)19-7-5-6-16(3)14-19)24(30)33-17(4)22(28)26-13-12-18-8-10-20(11-9-18)34(25,31)32/h5-11,14-15,17,21H,12-13H2,1-4H3,(H,26,28)(H,27,29)(H2,25,31,32)/t17?,21-/m0/s1
InChIKeyXCWKVUVEOZMMEO-LFABVHOISA-N
XLogP1.69
TPSA144.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate with MolForge

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Related Compounds

[1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] (2S)-2-benzamidopropanoate
CID 55937101
[2-oxo-2-(2-phenylethylamino)ethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 55305966
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8885905
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 18276104
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 55935471
[(2S)-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 8738290
N-[(2R)-1-(4-ethylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 42021580
[1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] 3-(2-amino-2-oxoethoxy)benzoate
CID 55568329
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 46808606
3-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]benzamide
CID 110790612
[1-(4-fluorophenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 18275173
3,5-dimethyl-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 2683013

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
The IUPAC name of [1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate (CID 55937349) is [1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate.
What is the SMILES notation for [1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
The canonical SMILES for [1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate is Cc1cccc(C(=O)N[C@H](C(=O)OC(C)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)C(C)C)c1.
What is the InChIKey of [1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
The InChIKey is XCWKVUVEOZMMEO-LFABVHOISA-N. The full InChI is InChI=1S/C24H31N3O6S/c1-15(2)21(27-23(29)19-7-5-6-16(3)14-19)24(30)33-17(4)22(28)26-13-12-18-8-10-20(11-9-18)34(25,31)32/h5-11,14-15,17,21H,12-13H2,1-4H3,(H,26,28)(H,27,29)(H2,25,31,32)/t17?,21-/m0/s1.
What are the key properties of [1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
[1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate has a molecular weight of 489.59 g/mol, XLogP of 1.69, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate is sourced from PubChem (CID 55937349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).