4-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]butanoic acid

C15H19N3O3S — CID 119352431

IUPAC4-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]butanoic acid
SMILESCC(SCC(=O)NCCCC(=O)O)c1nc2ccccc2[nH]1
InChIInChI=1S/C15H19N3O3S/c1-10(15-17-11-5-2-3-6-12(11)18-15)22-9-13(19)16-8-4-7-14(20)21/h2-3,5-6,10H,4,7-9H2,1H3,(H,16,19)(H,17,18)(H,20,21)
InChIKeyDQZIXJIOFUBERF-UHFFFAOYSA-N
MW321.40 g/mol
LogP2.34
Rot. Bonds8

About 4-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]butanoic acid

4-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]butanoic acid (PubChem CID 119352431) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is 4-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]butanoic acid
PubChem CID119352431
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name4-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]butanoic acid
SMILESCC(SCC(=O)NCCCC(=O)O)c1nc2ccccc2[nH]1
InChIInChI=1S/C15H19N3O3S/c1-10(15-17-11-5-2-3-6-12(11)18-15)22-9-13(19)16-8-4-7-14(20)21/h2-3,5-6,10H,4,7-9H2,1H3,(H,16,19)(H,17,18)(H,20,21)
InChIKeyDQZIXJIOFUBERF-UHFFFAOYSA-N
XLogP2.34
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-ethylacetamide
CID 78815916
(2R)-2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]propanoic acid
CID 119369735
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[(1-hydroxycyclobutyl)methyl]acetamide
CID 111560551
2-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 112794659
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 112790575
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 86907323
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]acetamide
CID 112767461
2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]-N-(4-methylphenyl)acetamide
CID 84830739
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetamide;hydrochloride
CID 119525884
N-(1-amino-2-methylpropan-2-yl)-2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetamide
CID 119522351
2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 8714374
N-(2-adamantyl)-2-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]sulfanylacetamide
CID 25350346

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]butanoic acid?
The IUPAC name of 4-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]butanoic acid (CID 119352431) is 4-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]butanoic acid is CC(SCC(=O)NCCCC(=O)O)c1nc2ccccc2[nH]1.
What is the InChIKey of 4-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]butanoic acid?
The InChIKey is DQZIXJIOFUBERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-10(15-17-11-5-2-3-6-12(11)18-15)22-9-13(19)16-8-4-7-14(20)21/h2-3,5-6,10H,4,7-9H2,1H3,(H,16,19)(H,17,18)(H,20,21).
What are the key properties of 4-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]butanoic acid?
4-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]butanoic acid has a molecular weight of 321.40 g/mol, XLogP of 2.34, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[1-(1H-benzimidazol-2-yl)ethylsulfanyl]acetyl]amino]butanoic acid is sourced from PubChem (CID 119352431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).