1-(1-amino-3-methyl-1-oxobutan-2-yl)-2-oxo-3H-benzimidazole-5-carboxylic acid

C13H15N3O4 — CID 106345749

IUPAC1-(1-amino-3-methyl-1-oxobutan-2-yl)-2-oxo-3H-benzimidazole-5-carboxylic acid
SMILESCC(C)C(C(N)=O)n1c(=O)[nH]c2cc(C(=O)O)ccc21
InChIInChI=1S/C13H15N3O4/c1-6(2)10(11(14)17)16-9-4-3-7(12(18)19)5-8(9)15-13(16)20/h3-6,10H,1-2H3,(H2,14,17)(H,15,20)(H,18,19)
InChIKeyRIYKKAGGYWOQQE-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.71
Rot. Bonds4

About 1-(1-amino-3-methyl-1-oxobutan-2-yl)-2-oxo-3H-benzimidazole-5-carboxylic acid

1-(1-amino-3-methyl-1-oxobutan-2-yl)-2-oxo-3H-benzimidazole-5-carboxylic acid (PubChem CID 106345749) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 1-(1-amino-3-methyl-1-oxobutan-2-yl)-2-oxo-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(1-amino-3-methyl-1-oxobutan-2-yl)-2-oxo-3H-benzimidazole-5-carboxylic acid
PubChem CID106345749
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name1-(1-amino-3-methyl-1-oxobutan-2-yl)-2-oxo-3H-benzimidazole-5-carboxylic acid
SMILESCC(C)C(C(N)=O)n1c(=O)[nH]c2cc(C(=O)O)ccc21
InChIInChI=1S/C13H15N3O4/c1-6(2)10(11(14)17)16-9-4-3-7(12(18)19)5-8(9)15-13(16)20/h3-6,10H,1-2H3,(H2,14,17)(H,15,20)(H,18,19)
InChIKeyRIYKKAGGYWOQQE-UHFFFAOYSA-N
XLogP0.71
TPSA118.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-ethoxy-1-oxopropan-2-yl)-2-oxo-3H-benzimidazole-5-carboxylic acid
CID 61498727
2-oxo-1-(1-pyridin-4-ylethyl)-3H-benzimidazole-5-carboxylic acid
CID 43524092
1-(1-methylsulfonylpropan-2-yl)-2-oxo-3H-benzimidazole-5-carboxylic acid
CID 64643795
2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)-3-methylbutanoic acid
CID 110491163
1-[1-(5-methylthiophen-2-yl)ethyl]-2-oxo-3H-benzimidazole-5-carboxylic acid
CID 61474333
3-(2-methylpentan-3-yl)-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 82784325
1-(1-amino-3-methyl-1-oxobutan-2-yl)benzotriazole-5-carboxylic acid
CID 106345754
3-methyl-2-(2-sulfanylidene-3H-benzimidazol-1-yl)butanamide
CID 106346248
2-oxo-N-(1-phenylethyl)-1-propan-2-yl-3H-benzimidazole-5-carboxamide
CID 171688040
4-(1-amino-1-oxopropan-2-yl)-2,3-dioxo-1H-quinoxaline-6-carboxylic acid
CID 82784459
3-(1-methoxypropan-2-yl)-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 82781664
1-morpholin-4-yl-2-oxo-3H-benzimidazole-5-carboxylic acid
CID 83017031

Frequently Asked Questions

What is the IUPAC name of 1-(1-amino-3-methyl-1-oxobutan-2-yl)-2-oxo-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 1-(1-amino-3-methyl-1-oxobutan-2-yl)-2-oxo-3H-benzimidazole-5-carboxylic acid (CID 106345749) is 1-(1-amino-3-methyl-1-oxobutan-2-yl)-2-oxo-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-(1-amino-3-methyl-1-oxobutan-2-yl)-2-oxo-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-(1-amino-3-methyl-1-oxobutan-2-yl)-2-oxo-3H-benzimidazole-5-carboxylic acid is CC(C)C(C(N)=O)n1c(=O)[nH]c2cc(C(=O)O)ccc21.
What is the InChIKey of 1-(1-amino-3-methyl-1-oxobutan-2-yl)-2-oxo-3H-benzimidazole-5-carboxylic acid?
The InChIKey is RIYKKAGGYWOQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-6(2)10(11(14)17)16-9-4-3-7(12(18)19)5-8(9)15-13(16)20/h3-6,10H,1-2H3,(H2,14,17)(H,15,20)(H,18,19).
What are the key properties of 1-(1-amino-3-methyl-1-oxobutan-2-yl)-2-oxo-3H-benzimidazole-5-carboxylic acid?
1-(1-amino-3-methyl-1-oxobutan-2-yl)-2-oxo-3H-benzimidazole-5-carboxylic acid has a molecular weight of 277.28 g/mol, XLogP of 0.71, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-amino-3-methyl-1-oxobutan-2-yl)-2-oxo-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 106345749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).