(2R)-2-[3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoylamino]propanoic acid

C17H24N4O5S — CID 119243818

IUPAC(2R)-2-[3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoylamino]propanoic acid
SMILESCCn1c(CCC(=O)N[C@H](C)C(=O)O)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C17H24N4O5S/c1-5-21-14-7-6-12(27(25,26)20(3)4)10-13(14)19-15(21)8-9-16(22)18-11(2)17(23)24/h6-7,10-11H,5,8-9H2,1-4H3,(H,18,22)(H,23,24)/t11-/m1/s1
InChIKeyVTWKUPSWMRQZED-LLVKDONJSA-N
MW396.47 g/mol
LogP0.83
Rot. Bonds8

About (2R)-2-[3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoylamino]propanoic acid

(2R)-2-[3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoylamino]propanoic acid (PubChem CID 119243818) has the molecular formula C17H24N4O5S and a molecular weight of 396.47 g/mol. Its IUPAC name is (2R)-2-[3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoylamino]propanoic acid
PubChem CID119243818
Molecular FormulaC17H24N4O5S
Molecular Weight396.47 g/mol
Exact Mass396.15
IUPAC Name(2R)-2-[3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoylamino]propanoic acid
SMILESCCn1c(CCC(=O)N[C@H](C)C(=O)O)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C17H24N4O5S/c1-5-21-14-7-6-12(27(25,26)20(3)4)10-13(14)19-15(21)8-9-16(22)18-11(2)17(23)24/h6-7,10-11H,5,8-9H2,1-4H3,(H,18,22)(H,23,24)/t11-/m1/s1
InChIKeyVTWKUPSWMRQZED-LLVKDONJSA-N
XLogP0.83
TPSA121.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-methylpropanamide
CID 51156099
N-benzhydryl-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
CID 4876131
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-heptan-2-ylpropanamide
CID 42977393
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(6-methylheptan-2-yl)propanamide
CID 46797564
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]propanamide
CID 43031448
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-propylpropanamide
CID 24654503
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-[4-(furan-2-yl)butan-2-yl]propanamide
CID 55450745
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N,N-dimethylpropanamide
CID 46652516
N-butan-2-yl-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-methylpropanamide
CID 75807833
3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]-N-[(2S)-pentan-2-yl]propanamide
CID 34821944
N-(2-amino-2-methylpropyl)-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
CID 119630335
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(2-methoxyethyl)propanamide
CID 24559345

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoylamino]propanoic acid?
The IUPAC name of (2R)-2-[3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoylamino]propanoic acid (CID 119243818) is (2R)-2-[3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoylamino]propanoic acid?
The canonical SMILES for (2R)-2-[3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoylamino]propanoic acid is CCn1c(CCC(=O)N[C@H](C)C(=O)O)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of (2R)-2-[3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoylamino]propanoic acid?
The InChIKey is VTWKUPSWMRQZED-LLVKDONJSA-N. The full InChI is InChI=1S/C17H24N4O5S/c1-5-21-14-7-6-12(27(25,26)20(3)4)10-13(14)19-15(21)8-9-16(22)18-11(2)17(23)24/h6-7,10-11H,5,8-9H2,1-4H3,(H,18,22)(H,23,24)/t11-/m1/s1.
What are the key properties of (2R)-2-[3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoylamino]propanoic acid?
(2R)-2-[3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoylamino]propanoic acid has a molecular weight of 396.47 g/mol, XLogP of 0.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanoylamino]propanoic acid is sourced from PubChem (CID 119243818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).