2-amino-3-[5,6-dimethyl-1-(phosphonomethyl)benzimidazol-2-yl]propanoic acid

C13H18N3O5P — CID 19891889

IUPAC2-amino-3-[5,6-dimethyl-1-(phosphonomethyl)benzimidazol-2-yl]propanoic acid
SMILESCc1cc2nc(CC(N)C(=O)O)n(CP(=O)(O)O)c2cc1C
InChIInChI=1S/C13H18N3O5P/c1-7-3-10-11(4-8(7)2)16(6-22(19,20)21)12(15-10)5-9(14)13(17)18/h3-4,9H,5-6,14H2,1-2H3,(H,17,18)(H2,19,20,21)
InChIKeyYVRNGHASPMHOMK-UHFFFAOYSA-N
MW327.28 g/mol
LogP0.74
Rot. Bonds5

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

2-amino-3-[5,6-dimethyl-1-(phosphonomethyl)benzimidazol-2-yl]propanoic acid (PubChem CID 19891889) has the molecular formula C13H18N3O5P and a molecular weight of 327.28 g/mol. Its IUPAC name is 2-amino-3-[5,6-dimethyl-1-(phosphonomethyl)benzimidazol-2-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[5,6-dimethyl-1-(phosphonomethyl)benzimidazol-2-yl]propanoic acid
PubChem CID19891889
Molecular FormulaC13H18N3O5P
Molecular Weight327.28 g/mol
Exact Mass327.10
IUPAC Name2-amino-3-[5,6-dimethyl-1-(phosphonomethyl)benzimidazol-2-yl]propanoic acid
SMILESCc1cc2nc(CC(N)C(=O)O)n(CP(=O)(O)O)c2cc1C
InChIInChI=1S/C13H18N3O5P/c1-7-3-10-11(4-8(7)2)16(6-22(19,20)21)12(15-10)5-9(14)13(17)18/h3-4,9H,5-6,14H2,1-2H3,(H,17,18)(H2,19,20,21)
InChIKeyYVRNGHASPMHOMK-UHFFFAOYSA-N
XLogP0.74
TPSA138.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.28
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-amino-3-[5,6-dimethyl-1-(phosphonomethyl)benzimidazol-2-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[5,6-dimethyl-1-(phosphonomethyl)benzimidazol-2-yl]propanoic acid?
The IUPAC name of 2-amino-3-[5,6-dimethyl-1-(phosphonomethyl)benzimidazol-2-yl]propanoic acid (CID 19891889) is 2-amino-3-[5,6-dimethyl-1-(phosphonomethyl)benzimidazol-2-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[5,6-dimethyl-1-(phosphonomethyl)benzimidazol-2-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[5,6-dimethyl-1-(phosphonomethyl)benzimidazol-2-yl]propanoic acid is Cc1cc2nc(CC(N)C(=O)O)n(CP(=O)(O)O)c2cc1C.
What is the InChIKey of 2-amino-3-[5,6-dimethyl-1-(phosphonomethyl)benzimidazol-2-yl]propanoic acid?
The InChIKey is YVRNGHASPMHOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N3O5P/c1-7-3-10-11(4-8(7)2)16(6-22(19,20)21)12(15-10)5-9(14)13(17)18/h3-4,9H,5-6,14H2,1-2H3,(H,17,18)(H2,19,20,21).
What are the key properties of 2-amino-3-[5,6-dimethyl-1-(phosphonomethyl)benzimidazol-2-yl]propanoic acid?
2-amino-3-[5,6-dimethyl-1-(phosphonomethyl)benzimidazol-2-yl]propanoic acid has a molecular weight of 327.28 g/mol, XLogP of 0.74, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[5,6-dimethyl-1-(phosphonomethyl)benzimidazol-2-yl]propanoic acid is sourced from PubChem (CID 19891889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).