[2-(phosphonooxymethyl)phenyl] 2-[carbamimidoyl(methyl)amino]acetate

C11H16N3O6P — CID 69406920

IUPAC[2-(phosphonooxymethyl)phenyl] 2-[carbamimidoyl(methyl)amino]acetate
SMILES[H]/N=C(\N)N(C)CC(=O)Oc1ccccc1COP(=O)(O)O
InChIInChI=1S/C11H16N3O6P/c1-14(11(12)13)6-10(15)20-9-5-3-2-4-8(9)7-19-21(16,17)18/h2-5H,6-7H2,1H3,(H3,12,13)(H2,16,17,18)
InChIKeyUBUUMMKXXPEMLX-UHFFFAOYSA-N
MW317.24 g/mol
LogP0.03
Rot. Bonds6

About [2-(phosphonooxymethyl)phenyl] 2-[carbamimidoyl(methyl)amino]acetate

[2-(phosphonooxymethyl)phenyl] 2-[carbamimidoyl(methyl)amino]acetate (PubChem CID 69406920) has the molecular formula C11H16N3O6P and a molecular weight of 317.24 g/mol. Its IUPAC name is [2-(phosphonooxymethyl)phenyl] 2-[carbamimidoyl(methyl)amino]acetate.

Molecular Properties

Compound Name[2-(phosphonooxymethyl)phenyl] 2-[carbamimidoyl(methyl)amino]acetate
PubChem CID69406920
Molecular FormulaC11H16N3O6P
Molecular Weight317.24 g/mol
Exact Mass317.08
IUPAC Name[2-(phosphonooxymethyl)phenyl] 2-[carbamimidoyl(methyl)amino]acetate
SMILES[H]/N=C(\N)N(C)CC(=O)Oc1ccccc1COP(=O)(O)O
InChIInChI=1S/C11H16N3O6P/c1-14(11(12)13)6-10(15)20-9-5-3-2-4-8(9)7-19-21(16,17)18/h2-5H,6-7H2,1H3,(H3,12,13)(H2,16,17,18)
InChIKeyUBUUMMKXXPEMLX-UHFFFAOYSA-N
XLogP0.03
TPSA146.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.24
LogP ≤ 50.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [2-(phosphonooxymethyl)phenyl] 2-[carbamimidoyl(methyl)amino]acetate 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-(phosphonooxymethyl)phenyl] 2-[carbamimidoyl(methyl)amino]acetate?
The IUPAC name of [2-(phosphonooxymethyl)phenyl] 2-[carbamimidoyl(methyl)amino]acetate (CID 69406920) is [2-(phosphonooxymethyl)phenyl] 2-[carbamimidoyl(methyl)amino]acetate.
What is the SMILES notation for [2-(phosphonooxymethyl)phenyl] 2-[carbamimidoyl(methyl)amino]acetate?
The canonical SMILES for [2-(phosphonooxymethyl)phenyl] 2-[carbamimidoyl(methyl)amino]acetate is [H]/N=C(\N)N(C)CC(=O)Oc1ccccc1COP(=O)(O)O.
What is the InChIKey of [2-(phosphonooxymethyl)phenyl] 2-[carbamimidoyl(methyl)amino]acetate?
The InChIKey is UBUUMMKXXPEMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N3O6P/c1-14(11(12)13)6-10(15)20-9-5-3-2-4-8(9)7-19-21(16,17)18/h2-5H,6-7H2,1H3,(H3,12,13)(H2,16,17,18).
What are the key properties of [2-(phosphonooxymethyl)phenyl] 2-[carbamimidoyl(methyl)amino]acetate?
[2-(phosphonooxymethyl)phenyl] 2-[carbamimidoyl(methyl)amino]acetate has a molecular weight of 317.24 g/mol, XLogP of 0.03, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(phosphonooxymethyl)phenyl] 2-[carbamimidoyl(methyl)amino]acetate is sourced from PubChem (CID 69406920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).