4-(3H-benzimidazol-5-ylamino)-3-methylbutanoic acid

C12H15N3O2 — CID 115219744

IUPAC4-(3H-benzimidazol-5-ylamino)-3-methylbutanoic acid
SMILESCC(CNc1ccc2nc[nH]c2c1)CC(=O)O
InChIInChI=1S/C12H15N3O2/c1-8(4-12(16)17)6-13-9-2-3-10-11(5-9)15-7-14-10/h2-3,5,7-8,13H,4,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyJMGARQWCFSFFTK-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.09
Rot. Bonds5

About 4-(3H-benzimidazol-5-ylamino)-3-methylbutanoic acid

4-(3H-benzimidazol-5-ylamino)-3-methylbutanoic acid (PubChem CID 115219744) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 4-(3H-benzimidazol-5-ylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name4-(3H-benzimidazol-5-ylamino)-3-methylbutanoic acid
PubChem CID115219744
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name4-(3H-benzimidazol-5-ylamino)-3-methylbutanoic acid
SMILESCC(CNc1ccc2nc[nH]c2c1)CC(=O)O
InChIInChI=1S/C12H15N3O2/c1-8(4-12(16)17)6-13-9-2-3-10-11(5-9)15-7-14-10/h2-3,5,7-8,13H,4,6H2,1H3,(H,14,15)(H,16,17)
InChIKeyJMGARQWCFSFFTK-UHFFFAOYSA-N
XLogP2.09
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-methylpropyl)-3H-benzimidazol-5-amine
CID 67445159
N-(3H-benzimidazol-5-yl)-N',N'-bis(2-methylpropyl)oxamide
CID 108529252
3-methyl-4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid
CID 115219748
N-benzyl-3H-benzimidazol-5-amine
CID 53441479
1-(3H-benzimidazol-5-yl)-3-(2,2-dimethylpropyl)urea
CID 110748284
N-(3H-benzimidazol-5-yl)carbamoyl chloride
CID 115194411
3H-benzimidazol-5-ylcarbamothioic S-acid
CID 115169734
N-(3H-benzimidazol-5-yl)-2-isocyanoacetamide
CID 108814811
4-(3H-benzimidazol-5-yl)-2-methyl-4-oxobutanoic acid
CID 116918445
3-(3H-benzimidazol-5-yl)-1-ethyl-1-phenylurea
CID 108885872
2-(3H-benzimidazole-5-carbonylamino)-3-methylpentanoic acid
CID 24703750
N-(3H-benzimidazol-5-yl)-2-(ethylamino)acetamide
CID 115157714

Frequently Asked Questions

What is the IUPAC name of 4-(3H-benzimidazol-5-ylamino)-3-methylbutanoic acid?
The IUPAC name of 4-(3H-benzimidazol-5-ylamino)-3-methylbutanoic acid (CID 115219744) is 4-(3H-benzimidazol-5-ylamino)-3-methylbutanoic acid.
What is the SMILES notation for 4-(3H-benzimidazol-5-ylamino)-3-methylbutanoic acid?
The canonical SMILES for 4-(3H-benzimidazol-5-ylamino)-3-methylbutanoic acid is CC(CNc1ccc2nc[nH]c2c1)CC(=O)O.
What is the InChIKey of 4-(3H-benzimidazol-5-ylamino)-3-methylbutanoic acid?
The InChIKey is JMGARQWCFSFFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-8(4-12(16)17)6-13-9-2-3-10-11(5-9)15-7-14-10/h2-3,5,7-8,13H,4,6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 4-(3H-benzimidazol-5-ylamino)-3-methylbutanoic acid?
4-(3H-benzimidazol-5-ylamino)-3-methylbutanoic acid has a molecular weight of 233.27 g/mol, XLogP of 2.09, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3H-benzimidazol-5-ylamino)-3-methylbutanoic acid is sourced from PubChem (CID 115219744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).