3-amino-3-(1,2-dimethylbenzimidazol-5-yl)-2-methylpropanoic acid

C13H17N3O2 — CID 116938084

IUPAC3-amino-3-(1,2-dimethylbenzimidazol-5-yl)-2-methylpropanoic acid
SMILESCc1nc2cc(C(N)C(C)C(=O)O)ccc2n1C
InChIInChI=1S/C13H17N3O2/c1-7(13(17)18)12(14)9-4-5-11-10(6-9)15-8(2)16(11)3/h4-7,12H,14H2,1-3H3,(H,17,18)
InChIKeyGZCXBIXFPKKWID-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.60
Rot. Bonds3

About 3-amino-3-(1,2-dimethylbenzimidazol-5-yl)-2-methylpropanoic acid

3-amino-3-(1,2-dimethylbenzimidazol-5-yl)-2-methylpropanoic acid (PubChem CID 116938084) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 3-amino-3-(1,2-dimethylbenzimidazol-5-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-amino-3-(1,2-dimethylbenzimidazol-5-yl)-2-methylpropanoic acid
PubChem CID116938084
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name3-amino-3-(1,2-dimethylbenzimidazol-5-yl)-2-methylpropanoic acid
SMILESCc1nc2cc(C(N)C(C)C(=O)O)ccc2n1C
InChIInChI=1S/C13H17N3O2/c1-7(13(17)18)12(14)9-4-5-11-10(6-9)15-8(2)16(11)3/h4-7,12H,14H2,1-3H3,(H,17,18)
InChIKeyGZCXBIXFPKKWID-UHFFFAOYSA-N
XLogP1.60
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(1,2-dimethylbenzimidazol-5-yl)-2-methylpropanoic acid?
The IUPAC name of 3-amino-3-(1,2-dimethylbenzimidazol-5-yl)-2-methylpropanoic acid (CID 116938084) is 3-amino-3-(1,2-dimethylbenzimidazol-5-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-amino-3-(1,2-dimethylbenzimidazol-5-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-amino-3-(1,2-dimethylbenzimidazol-5-yl)-2-methylpropanoic acid is Cc1nc2cc(C(N)C(C)C(=O)O)ccc2n1C.
What is the InChIKey of 3-amino-3-(1,2-dimethylbenzimidazol-5-yl)-2-methylpropanoic acid?
The InChIKey is GZCXBIXFPKKWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-7(13(17)18)12(14)9-4-5-11-10(6-9)15-8(2)16(11)3/h4-7,12H,14H2,1-3H3,(H,17,18).
What are the key properties of 3-amino-3-(1,2-dimethylbenzimidazol-5-yl)-2-methylpropanoic acid?
3-amino-3-(1,2-dimethylbenzimidazol-5-yl)-2-methylpropanoic acid has a molecular weight of 247.30 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(1,2-dimethylbenzimidazol-5-yl)-2-methylpropanoic acid is sourced from PubChem (CID 116938084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).