2-[[3-(phosphonomethyl)phenyl]methylamino]acetic acid

C10H14NO5P — CID 15171999

IUPAC2-[[3-(phosphonomethyl)phenyl]methylamino]acetic acid
SMILESO=C(O)CNCc1cccc(CP(=O)(O)O)c1
InChIInChI=1S/C10H14NO5P/c12-10(13)6-11-5-8-2-1-3-9(4-8)7-17(14,15)16/h1-4,11H,5-7H2,(H,12,13)(H2,14,15,16)
InChIKeyIBYVSIQQZDWOEL-UHFFFAOYSA-N
MW259.20 g/mol
LogP0.54
Rot. Bonds6

About 2-[[3-(phosphonomethyl)phenyl]methylamino]acetic acid

2-[[3-(phosphonomethyl)phenyl]methylamino]acetic acid (PubChem CID 15171999) has the molecular formula C10H14NO5P and a molecular weight of 259.20 g/mol. Its IUPAC name is 2-[[3-(phosphonomethyl)phenyl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-(phosphonomethyl)phenyl]methylamino]acetic acid
PubChem CID15171999
Molecular FormulaC10H14NO5P
Molecular Weight259.20 g/mol
Exact Mass259.06
IUPAC Name2-[[3-(phosphonomethyl)phenyl]methylamino]acetic acid
SMILESO=C(O)CNCc1cccc(CP(=O)(O)O)c1
InChIInChI=1S/C10H14NO5P/c12-10(13)6-11-5-8-2-1-3-9(4-8)7-17(14,15)16/h1-4,11H,5-7H2,(H,12,13)(H2,14,15,16)
InChIKeyIBYVSIQQZDWOEL-UHFFFAOYSA-N
XLogP0.54
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.20
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-[[3-(phosphonomethyl)phenyl]methylamino]acetic acid?
The IUPAC name of 2-[[3-(phosphonomethyl)phenyl]methylamino]acetic acid (CID 15171999) is 2-[[3-(phosphonomethyl)phenyl]methylamino]acetic acid.
What is the SMILES notation for 2-[[3-(phosphonomethyl)phenyl]methylamino]acetic acid?
The canonical SMILES for 2-[[3-(phosphonomethyl)phenyl]methylamino]acetic acid is O=C(O)CNCc1cccc(CP(=O)(O)O)c1.
What is the InChIKey of 2-[[3-(phosphonomethyl)phenyl]methylamino]acetic acid?
The InChIKey is IBYVSIQQZDWOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14NO5P/c12-10(13)6-11-5-8-2-1-3-9(4-8)7-17(14,15)16/h1-4,11H,5-7H2,(H,12,13)(H2,14,15,16).
What are the key properties of 2-[[3-(phosphonomethyl)phenyl]methylamino]acetic acid?
2-[[3-(phosphonomethyl)phenyl]methylamino]acetic acid has a molecular weight of 259.20 g/mol, XLogP of 0.54, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(phosphonomethyl)phenyl]methylamino]acetic acid is sourced from PubChem (CID 15171999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).