3-amino-3-(1,3-dimethyl-2-oxobenzimidazol-4-yl)propanoic acid

C12H15N3O3 — CID 117375732

IUPAC3-amino-3-(1,3-dimethyl-2-oxobenzimidazol-4-yl)propanoic acid
SMILESCn1c(=O)n(C)c2c(C(N)CC(=O)O)cccc21
InChIInChI=1S/C12H15N3O3/c1-14-9-5-3-4-7(8(13)6-10(16)17)11(9)15(2)12(14)18/h3-5,8H,6,13H2,1-2H3,(H,16,17)
InChIKeyIBADWUGLODPYKQ-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.35
Rot. Bonds3

About 3-amino-3-(1,3-dimethyl-2-oxobenzimidazol-4-yl)propanoic acid

3-amino-3-(1,3-dimethyl-2-oxobenzimidazol-4-yl)propanoic acid (PubChem CID 117375732) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-amino-3-(1,3-dimethyl-2-oxobenzimidazol-4-yl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(1,3-dimethyl-2-oxobenzimidazol-4-yl)propanoic acid
PubChem CID117375732
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name3-amino-3-(1,3-dimethyl-2-oxobenzimidazol-4-yl)propanoic acid
SMILESCn1c(=O)n(C)c2c(C(N)CC(=O)O)cccc21
InChIInChI=1S/C12H15N3O3/c1-14-9-5-3-4-7(8(13)6-10(16)17)11(9)15(2)12(14)18/h3-5,8H,6,13H2,1-2H3,(H,16,17)
InChIKeyIBADWUGLODPYKQ-UHFFFAOYSA-N
XLogP0.35
TPSA90.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(1,3-dimethyl-2-oxobenzimidazol-4-yl)-2-hydroxyacetate
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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(1,3-dimethyl-2-oxobenzimidazol-4-yl)propanoic acid?
The IUPAC name of 3-amino-3-(1,3-dimethyl-2-oxobenzimidazol-4-yl)propanoic acid (CID 117375732) is 3-amino-3-(1,3-dimethyl-2-oxobenzimidazol-4-yl)propanoic acid.
What is the SMILES notation for 3-amino-3-(1,3-dimethyl-2-oxobenzimidazol-4-yl)propanoic acid?
The canonical SMILES for 3-amino-3-(1,3-dimethyl-2-oxobenzimidazol-4-yl)propanoic acid is Cn1c(=O)n(C)c2c(C(N)CC(=O)O)cccc21.
What is the InChIKey of 3-amino-3-(1,3-dimethyl-2-oxobenzimidazol-4-yl)propanoic acid?
The InChIKey is IBADWUGLODPYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-14-9-5-3-4-7(8(13)6-10(16)17)11(9)15(2)12(14)18/h3-5,8H,6,13H2,1-2H3,(H,16,17).
What are the key properties of 3-amino-3-(1,3-dimethyl-2-oxobenzimidazol-4-yl)propanoic acid?
3-amino-3-(1,3-dimethyl-2-oxobenzimidazol-4-yl)propanoic acid has a molecular weight of 249.27 g/mol, XLogP of 0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(1,3-dimethyl-2-oxobenzimidazol-4-yl)propanoic acid is sourced from PubChem (CID 117375732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).