2-[4-(1,2-dimethylbenzimidazol-5-yl)butanoylamino]-2-methylpropanoic acid

C17H23N3O3 — CID 94966883

IUPAC2-[4-(1,2-dimethylbenzimidazol-5-yl)butanoylamino]-2-methylpropanoic acid
SMILESCc1nc2cc(CCCC(=O)NC(C)(C)C(=O)O)ccc2n1C
InChIInChI=1S/C17H23N3O3/c1-11-18-13-10-12(8-9-14(13)20(11)4)6-5-7-15(21)19-17(2,3)16(22)23/h8-10H,5-7H2,1-4H3,(H,19,21)(H,22,23)
InChIKeyHDNOVSNOIZKWCW-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.18
Rot. Bonds6

About 2-[4-(1,2-dimethylbenzimidazol-5-yl)butanoylamino]-2-methylpropanoic acid

2-[4-(1,2-dimethylbenzimidazol-5-yl)butanoylamino]-2-methylpropanoic acid (PubChem CID 94966883) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 2-[4-(1,2-dimethylbenzimidazol-5-yl)butanoylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-(1,2-dimethylbenzimidazol-5-yl)butanoylamino]-2-methylpropanoic acid
PubChem CID94966883
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name2-[4-(1,2-dimethylbenzimidazol-5-yl)butanoylamino]-2-methylpropanoic acid
SMILESCc1nc2cc(CCCC(=O)NC(C)(C)C(=O)O)ccc2n1C
InChIInChI=1S/C17H23N3O3/c1-11-18-13-10-12(8-9-14(13)20(11)4)6-5-7-15(21)19-17(2,3)16(22)23/h8-10H,5-7H2,1-4H3,(H,19,21)(H,22,23)
InChIKeyHDNOVSNOIZKWCW-UHFFFAOYSA-N
XLogP2.18
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(1,2-dimethylbenzimidazol-5-yl)butanoate
CID 96675259
2-(1,2-dimethylbenzimidazol-5-yl)ethylcarbamic acid
CID 115171173
2-[4-(3,4-dichlorophenyl)butanoylamino]-2-methylpropanoic acid
CID 94966647
2-(1,2-dimethylbenzimidazol-5-yl)acetohydrazide
CID 116843404
3-[2-(1,2-dimethylbenzimidazol-5-yl)ethylamino]propanoic acid
CID 112519294
3-amino-N-[2-(1,2-dimethylbenzimidazol-5-yl)ethyl]propanamide
CID 115153026
3-[(1,2-dimethylbenzimidazol-5-yl)amino]-2,2-dimethylpropanoic acid
CID 115136437
2-methyl-2-[4-(4-propylphenyl)butanoylamino]propanoic acid
CID 82224505
2-[2-(1,2-dimethylbenzimidazol-5-yl)ethylamino]-2-methylpropan-1-ol
CID 115133588
N-[(1,2-dimethylbenzimidazol-5-yl)methyl]-4-phenoxybutanamide
CID 110794764
1-[(1,2-dimethylbenzimidazol-5-yl)methyl]-3-(2,2-dimethylpropyl)urea
CID 110775493
2-(1,2-dimethylbenzimidazol-5-yl)ethanamine
CID 82255152

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,2-dimethylbenzimidazol-5-yl)butanoylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[4-(1,2-dimethylbenzimidazol-5-yl)butanoylamino]-2-methylpropanoic acid (CID 94966883) is 2-[4-(1,2-dimethylbenzimidazol-5-yl)butanoylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-(1,2-dimethylbenzimidazol-5-yl)butanoylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-(1,2-dimethylbenzimidazol-5-yl)butanoylamino]-2-methylpropanoic acid is Cc1nc2cc(CCCC(=O)NC(C)(C)C(=O)O)ccc2n1C.
What is the InChIKey of 2-[4-(1,2-dimethylbenzimidazol-5-yl)butanoylamino]-2-methylpropanoic acid?
The InChIKey is HDNOVSNOIZKWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-11-18-13-10-12(8-9-14(13)20(11)4)6-5-7-15(21)19-17(2,3)16(22)23/h8-10H,5-7H2,1-4H3,(H,19,21)(H,22,23).
What are the key properties of 2-[4-(1,2-dimethylbenzimidazol-5-yl)butanoylamino]-2-methylpropanoic acid?
2-[4-(1,2-dimethylbenzimidazol-5-yl)butanoylamino]-2-methylpropanoic acid has a molecular weight of 317.39 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,2-dimethylbenzimidazol-5-yl)butanoylamino]-2-methylpropanoic acid is sourced from PubChem (CID 94966883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).