3-[methyl-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]propanoic acid

C15H19N3O3S — CID 119232506

IUPAC3-[methyl-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]propanoic acid
SMILESCSCc1nc2ccccc2n1CC(=O)N(C)CCC(=O)O
InChIInChI=1S/C15H19N3O3S/c1-17(8-7-15(20)21)14(19)9-18-12-6-4-3-5-11(12)16-13(18)10-22-2/h3-6H,7-10H2,1-2H3,(H,20,21)
InChIKeyZVQBRYWKZDGWEY-UHFFFAOYSA-N
MW321.40 g/mol
LogP1.83
Rot. Bonds7

About 3-[methyl-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]propanoic acid

3-[methyl-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]propanoic acid (PubChem CID 119232506) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is 3-[methyl-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]propanoic acid
PubChem CID119232506
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name3-[methyl-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]propanoic acid
SMILESCSCc1nc2ccccc2n1CC(=O)N(C)CCC(=O)O
InChIInChI=1S/C15H19N3O3S/c1-17(8-7-15(20)21)14(19)9-18-12-6-4-3-5-11(12)16-13(18)10-22-2/h3-6H,7-10H2,1-2H3,(H,20,21)
InChIKeyZVQBRYWKZDGWEY-UHFFFAOYSA-N
XLogP1.83
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-phenylacetamide
CID 36676558
3-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]propanoic acid
CID 119140155
N-methoxy-N-methyl-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 134015440
N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 119653244
N-[(2-chlorophenyl)methyl]-N-methyl-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 134015453
N-benzyl-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-phenylacetamide
CID 52526747
6-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]hexanoic acid
CID 119219760
N-benzyl-N-(2-methoxyethyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 134015449
N-(1-aminopropan-2-yl)-N-methyl-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide;dihydrochloride
CID 119582009
N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methyl-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 112800383
N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 134015482
N-butyl-2-(2-ethylbenzimidazol-1-yl)-N-methylacetamide
CID 16996476

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]propanoic acid (CID 119232506) is 3-[methyl-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]propanoic acid is CSCc1nc2ccccc2n1CC(=O)N(C)CCC(=O)O.
What is the InChIKey of 3-[methyl-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]propanoic acid?
The InChIKey is ZVQBRYWKZDGWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-17(8-7-15(20)21)14(19)9-18-12-6-4-3-5-11(12)16-13(18)10-22-2/h3-6H,7-10H2,1-2H3,(H,20,21).
What are the key properties of 3-[methyl-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]propanoic acid?
3-[methyl-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]propanoic acid has a molecular weight of 321.40 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 119232506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).