2-hydroxy-2-methyl-3-[(1-methylbenzimidazol-2-yl)amino]propanoic acid

C12H15N3O3 — CID 122060919

IUPAC2-hydroxy-2-methyl-3-[(1-methylbenzimidazol-2-yl)amino]propanoic acid
SMILESCn1c(NCC(C)(O)C(=O)O)nc2ccccc21
InChIInChI=1S/C12H15N3O3/c1-12(18,10(16)17)7-13-11-14-8-5-3-4-6-9(8)15(11)2/h3-6,18H,7H2,1-2H3,(H,13,14)(H,16,17)
InChIKeyXURMFLVVUHKRSD-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.82
Rot. Bonds4

About 2-hydroxy-2-methyl-3-[(1-methylbenzimidazol-2-yl)amino]propanoic acid

2-hydroxy-2-methyl-3-[(1-methylbenzimidazol-2-yl)amino]propanoic acid (PubChem CID 122060919) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-3-[(1-methylbenzimidazol-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name2-hydroxy-2-methyl-3-[(1-methylbenzimidazol-2-yl)amino]propanoic acid
PubChem CID122060919
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name2-hydroxy-2-methyl-3-[(1-methylbenzimidazol-2-yl)amino]propanoic acid
SMILESCn1c(NCC(C)(O)C(=O)O)nc2ccccc21
InChIInChI=1S/C12H15N3O3/c1-12(18,10(16)17)7-13-11-14-8-5-3-4-6-9(8)15(11)2/h3-6,18H,7H2,1-2H3,(H,13,14)(H,16,17)
InChIKeyXURMFLVVUHKRSD-UHFFFAOYSA-N
XLogP0.82
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-2-[(1-methylbenzimidazol-2-yl)amino]propanoic acid
CID 83841073
2,3-dimethyl-3-[(1-methylbenzimidazol-2-yl)amino]butan-2-ol
CID 106185170
2-methyl-2-[(1-methylbenzimidazol-2-yl)amino]propan-1-ol
CID 923791
2-[2-(ethylamino)benzimidazol-1-yl]-2-methylpropanoic acid
CID 82359602
2-[(1-methylbenzimidazol-2-yl)amino]ethanethiol
CID 21226750
N-(4-chlorobutyl)-1-methylbenzimidazol-2-amine
CID 106845045
2-[(1-methylbenzimidazol-2-yl)amino]propanoic acid
CID 83836910
5-[(1-methylbenzimidazol-2-yl)amino]pentan-2-ol
CID 107269271
4,4-dimethyl-3-[(1-methylbenzimidazol-2-yl)amino]pentan-1-ol
CID 106350824
2-methyl-2-[2-(propylamino)benzimidazol-1-yl]propanoic acid
CID 82359757
N-(3-cyclopentylpropyl)-1-methylbenzimidazol-2-amine
CID 106012665
N-[4-(2-methoxyethoxy)butyl]-1-methylbenzimidazol-2-amine
CID 115735418

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-3-[(1-methylbenzimidazol-2-yl)amino]propanoic acid?
The IUPAC name of 2-hydroxy-2-methyl-3-[(1-methylbenzimidazol-2-yl)amino]propanoic acid (CID 122060919) is 2-hydroxy-2-methyl-3-[(1-methylbenzimidazol-2-yl)amino]propanoic acid.
What is the SMILES notation for 2-hydroxy-2-methyl-3-[(1-methylbenzimidazol-2-yl)amino]propanoic acid?
The canonical SMILES for 2-hydroxy-2-methyl-3-[(1-methylbenzimidazol-2-yl)amino]propanoic acid is Cn1c(NCC(C)(O)C(=O)O)nc2ccccc21.
What is the InChIKey of 2-hydroxy-2-methyl-3-[(1-methylbenzimidazol-2-yl)amino]propanoic acid?
The InChIKey is XURMFLVVUHKRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-12(18,10(16)17)7-13-11-14-8-5-3-4-6-9(8)15(11)2/h3-6,18H,7H2,1-2H3,(H,13,14)(H,16,17).
What are the key properties of 2-hydroxy-2-methyl-3-[(1-methylbenzimidazol-2-yl)amino]propanoic acid?
2-hydroxy-2-methyl-3-[(1-methylbenzimidazol-2-yl)amino]propanoic acid has a molecular weight of 249.27 g/mol, XLogP of 0.82, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyl-3-[(1-methylbenzimidazol-2-yl)amino]propanoic acid is sourced from PubChem (CID 122060919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).