2-amino-3-(5,6-dimethyl-1H-benzimidazol-2-yl)propanoic acid

C12H15N3O2 — CID 22326426

IUPAC2-amino-3-(5,6-dimethyl-1H-benzimidazol-2-yl)propanoic acid
SMILESCc1cc2nc(CC(N)C(=O)O)[nH]c2cc1C
InChIInChI=1S/C12H15N3O2/c1-6-3-9-10(4-7(6)2)15-11(14-9)5-8(13)12(16)17/h3-4,8H,5,13H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyARFUMDMLIJAAJH-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.13
Rot. Bonds3

About 2-amino-3-(5,6-dimethyl-1H-benzimidazol-2-yl)propanoic acid

2-amino-3-(5,6-dimethyl-1H-benzimidazol-2-yl)propanoic acid (PubChem CID 22326426) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-amino-3-(5,6-dimethyl-1H-benzimidazol-2-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(5,6-dimethyl-1H-benzimidazol-2-yl)propanoic acid
PubChem CID22326426
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name2-amino-3-(5,6-dimethyl-1H-benzimidazol-2-yl)propanoic acid
SMILESCc1cc2nc(CC(N)C(=O)O)[nH]c2cc1C
InChIInChI=1S/C12H15N3O2/c1-6-3-9-10(4-7(6)2)15-11(14-9)5-8(13)12(16)17/h3-4,8H,5,13H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyARFUMDMLIJAAJH-UHFFFAOYSA-N
XLogP1.13
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(5,6-dimethyl-1H-benzimidazol-2-yl)propanoic acid?
The IUPAC name of 2-amino-3-(5,6-dimethyl-1H-benzimidazol-2-yl)propanoic acid (CID 22326426) is 2-amino-3-(5,6-dimethyl-1H-benzimidazol-2-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(5,6-dimethyl-1H-benzimidazol-2-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(5,6-dimethyl-1H-benzimidazol-2-yl)propanoic acid is Cc1cc2nc(CC(N)C(=O)O)[nH]c2cc1C.
What is the InChIKey of 2-amino-3-(5,6-dimethyl-1H-benzimidazol-2-yl)propanoic acid?
The InChIKey is ARFUMDMLIJAAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-6-3-9-10(4-7(6)2)15-11(14-9)5-8(13)12(16)17/h3-4,8H,5,13H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-amino-3-(5,6-dimethyl-1H-benzimidazol-2-yl)propanoic acid?
2-amino-3-(5,6-dimethyl-1H-benzimidazol-2-yl)propanoic acid has a molecular weight of 233.27 g/mol, XLogP of 1.13, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(5,6-dimethyl-1H-benzimidazol-2-yl)propanoic acid is sourced from PubChem (CID 22326426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).