[1-(dimethylamino)-1-oxopropan-2-yl] (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate

C21H33N3O6S — CID 55925997

IUPAC[1-(dimethylamino)-1-oxopropan-2-yl] (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)OC(C)C(=O)N(C)C)C(C)C)c1
InChIInChI=1S/C21H33N3O6S/c1-8-24(9-2)31(28,29)17-12-10-11-16(13-17)19(25)22-18(14(3)4)21(27)30-15(5)20(26)23(6)7/h10-15,18H,8-9H2,1-7H3,(H,22,25)/t15?,18-/m0/s1
InChIKeyLJVDCBIXKQOIKK-PKHIMPSTSA-N
MW455.58 g/mol
LogP1.49
Rot. Bonds10

About [1-(dimethylamino)-1-oxopropan-2-yl] (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate

[1-(dimethylamino)-1-oxopropan-2-yl] (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate (PubChem CID 55925997) has the molecular formula C21H33N3O6S and a molecular weight of 455.58 g/mol. Its IUPAC name is [1-(dimethylamino)-1-oxopropan-2-yl] (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Name[1-(dimethylamino)-1-oxopropan-2-yl] (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate
PubChem CID55925997
Molecular FormulaC21H33N3O6S
Molecular Weight455.58 g/mol
Exact Mass455.21
IUPAC Name[1-(dimethylamino)-1-oxopropan-2-yl] (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)OC(C)C(=O)N(C)C)C(C)C)c1
InChIInChI=1S/C21H33N3O6S/c1-8-24(9-2)31(28,29)17-12-10-11-16(13-17)19(25)22-18(14(3)4)21(27)30-15(5)20(26)23(6)7/h10-15,18H,8-9H2,1-7H3,(H,22,25)/t15?,18-/m0/s1
InChIKeyLJVDCBIXKQOIKK-PKHIMPSTSA-N
XLogP1.49
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-(dimethylamino)-1-oxopropan-2-yl] (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

3-(diethylsulfamoyl)-N-[3-methyl-1-[methyl(4-methylpentan-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 55591194
N-[(2S)-1-[benzyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide
CID 24539961
N-[(2S)-1-aminopropan-2-yl]-3-(diethylsulfamoyl)benzamide
CID 120505672
3-(diethylsulfamoyl)-N-(3-methylpentan-2-yl)benzamide
CID 60579922
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate
CID 55926800
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate
CID 5025825
3-(diethylsulfamoyl)-N-[(2R)-1-(2,3-dimethylanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 2085095
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate
CID 55926627
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate
CID 4015571
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate
CID 98398450
3-(diethylsulfamoyl)-N-[(2S)-1-(3,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 2488897
N-[(2R)-1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide
CID 2127097

Frequently Asked Questions

What is the IUPAC name of [1-(dimethylamino)-1-oxopropan-2-yl] (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate?
The IUPAC name of [1-(dimethylamino)-1-oxopropan-2-yl] (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate (CID 55925997) is [1-(dimethylamino)-1-oxopropan-2-yl] (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate.
What is the SMILES notation for [1-(dimethylamino)-1-oxopropan-2-yl] (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate?
The canonical SMILES for [1-(dimethylamino)-1-oxopropan-2-yl] (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate is CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)OC(C)C(=O)N(C)C)C(C)C)c1.
What is the InChIKey of [1-(dimethylamino)-1-oxopropan-2-yl] (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate?
The InChIKey is LJVDCBIXKQOIKK-PKHIMPSTSA-N. The full InChI is InChI=1S/C21H33N3O6S/c1-8-24(9-2)31(28,29)17-12-10-11-16(13-17)19(25)22-18(14(3)4)21(27)30-15(5)20(26)23(6)7/h10-15,18H,8-9H2,1-7H3,(H,22,25)/t15?,18-/m0/s1.
What are the key properties of [1-(dimethylamino)-1-oxopropan-2-yl] (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate?
[1-(dimethylamino)-1-oxopropan-2-yl] (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate has a molecular weight of 455.58 g/mol, XLogP of 1.49, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(dimethylamino)-1-oxopropan-2-yl] (2S)-2-[[3-(diethylsulfamoyl)benzoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 55925997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).