2-amino-3-[1-(phosphonomethyl)benzimidazol-2-yl]propanoic acid

C11H14N3O5P — CID 19891882

IUPAC2-amino-3-[1-(phosphonomethyl)benzimidazol-2-yl]propanoic acid
SMILESNC(Cc1nc2ccccc2n1CP(=O)(O)O)C(=O)O
InChIInChI=1S/C11H14N3O5P/c12-7(11(15)16)5-10-13-8-3-1-2-4-9(8)14(10)6-20(17,18)19/h1-4,7H,5-6,12H2,(H,15,16)(H2,17,18,19)
InChIKeyUGEGLXMMUVGKKC-UHFFFAOYSA-N
MW299.22 g/mol
LogP0.13
Rot. Bonds5

About 2-amino-3-[1-(phosphonomethyl)benzimidazol-2-yl]propanoic acid

2-amino-3-[1-(phosphonomethyl)benzimidazol-2-yl]propanoic acid (PubChem CID 19891882) has the molecular formula C11H14N3O5P and a molecular weight of 299.22 g/mol. Its IUPAC name is 2-amino-3-[1-(phosphonomethyl)benzimidazol-2-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[1-(phosphonomethyl)benzimidazol-2-yl]propanoic acid
PubChem CID19891882
Molecular FormulaC11H14N3O5P
Molecular Weight299.22 g/mol
Exact Mass299.07
IUPAC Name2-amino-3-[1-(phosphonomethyl)benzimidazol-2-yl]propanoic acid
SMILESNC(Cc1nc2ccccc2n1CP(=O)(O)O)C(=O)O
InChIInChI=1S/C11H14N3O5P/c12-7(11(15)16)5-10-13-8-3-1-2-4-9(8)14(10)6-20(17,18)19/h1-4,7H,5-6,12H2,(H,15,16)(H2,17,18,19)
InChIKeyUGEGLXMMUVGKKC-UHFFFAOYSA-N
XLogP0.13
TPSA138.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.22
LogP ≤ 50.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[1-(phosphonomethyl)benzimidazol-2-yl]propanoic acid?
The IUPAC name of 2-amino-3-[1-(phosphonomethyl)benzimidazol-2-yl]propanoic acid (CID 19891882) is 2-amino-3-[1-(phosphonomethyl)benzimidazol-2-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[1-(phosphonomethyl)benzimidazol-2-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[1-(phosphonomethyl)benzimidazol-2-yl]propanoic acid is NC(Cc1nc2ccccc2n1CP(=O)(O)O)C(=O)O.
What is the InChIKey of 2-amino-3-[1-(phosphonomethyl)benzimidazol-2-yl]propanoic acid?
The InChIKey is UGEGLXMMUVGKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N3O5P/c12-7(11(15)16)5-10-13-8-3-1-2-4-9(8)14(10)6-20(17,18)19/h1-4,7H,5-6,12H2,(H,15,16)(H2,17,18,19).
What are the key properties of 2-amino-3-[1-(phosphonomethyl)benzimidazol-2-yl]propanoic acid?
2-amino-3-[1-(phosphonomethyl)benzimidazol-2-yl]propanoic acid has a molecular weight of 299.22 g/mol, XLogP of 0.13, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[1-(phosphonomethyl)benzimidazol-2-yl]propanoic acid is sourced from PubChem (CID 19891882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).