2-amino-3-(5-cyano-1-methylbenzimidazol-2-yl)propanoic acid

C12H12N4O2 — CID 83440746

IUPAC2-amino-3-(5-cyano-1-methylbenzimidazol-2-yl)propanoic acid
SMILESCn1c(CC(N)C(=O)O)nc2cc(C#N)ccc21
InChIInChI=1S/C12H12N4O2/c1-16-10-3-2-7(6-13)4-9(10)15-11(16)5-8(14)12(17)18/h2-4,8H,5,14H2,1H3,(H,17,18)
InChIKeyFZYZIOFSMROILE-UHFFFAOYSA-N
MW244.25 g/mol
LogP0.40
Rot. Bonds3

About 2-amino-3-(5-cyano-1-methylbenzimidazol-2-yl)propanoic acid

2-amino-3-(5-cyano-1-methylbenzimidazol-2-yl)propanoic acid (PubChem CID 83440746) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is 2-amino-3-(5-cyano-1-methylbenzimidazol-2-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(5-cyano-1-methylbenzimidazol-2-yl)propanoic acid
PubChem CID83440746
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC Name2-amino-3-(5-cyano-1-methylbenzimidazol-2-yl)propanoic acid
SMILESCn1c(CC(N)C(=O)O)nc2cc(C#N)ccc21
InChIInChI=1S/C12H12N4O2/c1-16-10-3-2-7(6-13)4-9(10)15-11(16)5-8(14)12(17)18/h2-4,8H,5,14H2,1H3,(H,17,18)
InChIKeyFZYZIOFSMROILE-UHFFFAOYSA-N
XLogP0.40
TPSA104.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-Amino-5,6-dimethyl-benzimidazole-1-pentanoic acid
CID 657047
2-Amino-3-[1-(phosphonomethyl)-5-(trifluoromethyl)benzimidazol-2-yl]propanoic acid
CID 10690300
2-Amino-3-[1-(phosphonomethyl)benzimidazol-2-yl]propanoic acid
CID 19891882
5-cyano-1H-benzo[d]imidazole-2-carboxylic acid
CID 46227817
3-[1-[3-(2-Methylanilino)-3-oxopropyl]benzimidazol-2-yl]propanoic acid
CID 155533153
3-[1-[3-(3-Methylanilino)-3-oxopropyl]benzimidazol-2-yl]propanoic acid
CID 155538914
2-amino-3-(5,6-dimethyl-1H-benzimidazol-2-yl)propanoic acid
CID 22326426
1H-Benzimidazole-1-propanoic acid, beta-methyl-2-(phenylmethyl)-5-(trifluoromethyl)-
CID 3072203
3-(5,6-dimethyl-1H-benzimidazol-2-yl)propanoic acid
CID 3159606
2-Amino-3-[5,6-dimethyl-1-(phosphonomethyl)benzimidazol-2-yl]propanoic acid
CID 19891889
2-Amino-3-[1-(carboxymethyl)benzimidazol-2-yl]propanoic acid
CID 44284769
2-Amino-3-[1-(2-phosphonoethyl)benzimidazol-2-yl]propanoic acid
CID 44284770

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(5-cyano-1-methylbenzimidazol-2-yl)propanoic acid?
The IUPAC name of 2-amino-3-(5-cyano-1-methylbenzimidazol-2-yl)propanoic acid (CID 83440746) is 2-amino-3-(5-cyano-1-methylbenzimidazol-2-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(5-cyano-1-methylbenzimidazol-2-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(5-cyano-1-methylbenzimidazol-2-yl)propanoic acid is Cn1c(CC(N)C(=O)O)nc2cc(C#N)ccc21.
What is the InChIKey of 2-amino-3-(5-cyano-1-methylbenzimidazol-2-yl)propanoic acid?
The InChIKey is FZYZIOFSMROILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2/c1-16-10-3-2-7(6-13)4-9(10)15-11(16)5-8(14)12(17)18/h2-4,8H,5,14H2,1H3,(H,17,18).
What are the key properties of 2-amino-3-(5-cyano-1-methylbenzimidazol-2-yl)propanoic acid?
2-amino-3-(5-cyano-1-methylbenzimidazol-2-yl)propanoic acid has a molecular weight of 244.25 g/mol, XLogP of 0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(5-cyano-1-methylbenzimidazol-2-yl)propanoic acid is sourced from PubChem (CID 83440746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).