2-[1-[[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]amino]cyclobutyl]acetic acid

C17H21N3O5S — CID 120522002

IUPAC2-[1-[[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]amino]cyclobutyl]acetic acid
SMILESCS(=O)(=O)Cc1nc2ccccc2n1CC(=O)NC1(CC(=O)O)CCC1
InChIInChI=1S/C17H21N3O5S/c1-26(24,25)11-14-18-12-5-2-3-6-13(12)20(14)10-15(21)19-17(7-4-8-17)9-16(22)23/h2-3,5-6H,4,7-11H2,1H3,(H,19,21)(H,22,23)
InChIKeyAFVWEKOVNQQVDL-UHFFFAOYSA-N
MW379.44 g/mol
LogP1.09
Rot. Bonds7

About 2-[1-[[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]amino]cyclobutyl]acetic acid

2-[1-[[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]amino]cyclobutyl]acetic acid (PubChem CID 120522002) has the molecular formula C17H21N3O5S and a molecular weight of 379.44 g/mol. Its IUPAC name is 2-[1-[[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]amino]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]amino]cyclobutyl]acetic acid
PubChem CID120522002
Molecular FormulaC17H21N3O5S
Molecular Weight379.44 g/mol
Exact Mass379.12
IUPAC Name2-[1-[[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]amino]cyclobutyl]acetic acid
SMILESCS(=O)(=O)Cc1nc2ccccc2n1CC(=O)NC1(CC(=O)O)CCC1
InChIInChI=1S/C17H21N3O5S/c1-26(24,25)11-14-18-12-5-2-3-6-13(12)20(14)10-15(21)19-17(7-4-8-17)9-16(22)23/h2-3,5-6H,4,7-11H2,1H3,(H,19,21)(H,22,23)
InChIKeyAFVWEKOVNQQVDL-UHFFFAOYSA-N
XLogP1.09
TPSA118.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]amino]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]amino]cyclobutyl]acetic acid (CID 120522002) is 2-[1-[[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]amino]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]amino]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]amino]cyclobutyl]acetic acid is CS(=O)(=O)Cc1nc2ccccc2n1CC(=O)NC1(CC(=O)O)CCC1.
What is the InChIKey of 2-[1-[[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]amino]cyclobutyl]acetic acid?
The InChIKey is AFVWEKOVNQQVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S/c1-26(24,25)11-14-18-12-5-2-3-6-13(12)20(14)10-15(21)19-17(7-4-8-17)9-16(22)23/h2-3,5-6H,4,7-11H2,1H3,(H,19,21)(H,22,23).
What are the key properties of 2-[1-[[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]amino]cyclobutyl]acetic acid?
2-[1-[[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]amino]cyclobutyl]acetic acid has a molecular weight of 379.44 g/mol, XLogP of 1.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]amino]cyclobutyl]acetic acid is sourced from PubChem (CID 120522002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).