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

C14H17N3O3S — CID 119140155

IUPAC3-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]propanoic acid
SMILESCSCc1nc2ccccc2n1CC(=O)NCCC(=O)O
InChIInChI=1S/C14H17N3O3S/c1-21-9-12-16-10-4-2-3-5-11(10)17(12)8-13(18)15-7-6-14(19)20/h2-5H,6-9H2,1H3,(H,15,18)(H,19,20)
InChIKeyGBULWQWOCXLWDK-UHFFFAOYSA-N
MW307.38 g/mol
LogP1.49
Rot. Bonds7

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

3-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]propanoic acid (PubChem CID 119140155) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 3-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]propanoic acid
PubChem CID119140155
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name3-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]propanoic acid
SMILESCSCc1nc2ccccc2n1CC(=O)NCCC(=O)O
InChIInChI=1S/C14H17N3O3S/c1-21-9-12-16-10-4-2-3-5-11(10)17(12)8-13(18)15-7-6-14(19)20/h2-5H,6-9H2,1H3,(H,15,18)(H,19,20)
InChIKeyGBULWQWOCXLWDK-UHFFFAOYSA-N
XLogP1.49
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]hexanoic acid
CID 119219760
2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-(3-oxo-3-pyrrolidin-1-ylpropyl)acetamide
CID 51254966
N-(3-aminobutyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 119495678
N-(3-ethoxypropyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 51253387
3-[methyl-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]propanoic acid
CID 119232506
N-(2-amino-2-phenylethyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 119527782
N-[(2-fluorophenyl)methyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 18097813
N-(4-anilinophenyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 55457213
N-(3-methyl-1-phenylbutyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 55439114
methyl N-[4-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]phenyl]carbamate
CID 55806037
1-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]cycloheptane-1-carboxylic acid
CID 120538713
N-[(2,4-dichlorophenyl)methyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 9403656

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]propanoic acid (CID 119140155) is 3-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]propanoic acid is CSCc1nc2ccccc2n1CC(=O)NCCC(=O)O.
What is the InChIKey of 3-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]propanoic acid?
The InChIKey is GBULWQWOCXLWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-21-9-12-16-10-4-2-3-5-11(10)17(12)8-13(18)15-7-6-14(19)20/h2-5H,6-9H2,1H3,(H,15,18)(H,19,20).
What are the key properties of 3-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]propanoic acid?
3-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]propanoic acid has a molecular weight of 307.38 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 119140155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).