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

C11H16NO5P — CID 19801626

IUPAC2-[[3-(phosphonomethyl)phenyl]methylamino]propanoic acid
SMILESCC(NCc1cccc(CP(=O)(O)O)c1)C(=O)O
InChIInChI=1S/C11H16NO5P/c1-8(11(13)14)12-6-9-3-2-4-10(5-9)7-18(15,16)17/h2-5,8,12H,6-7H2,1H3,(H,13,14)(H2,15,16,17)
InChIKeyNIXBCLPFAOEWQK-UHFFFAOYSA-N
MW273.23 g/mol
LogP0.93
Rot. Bonds6

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

2-[[3-(phosphonomethyl)phenyl]methylamino]propanoic acid (PubChem CID 19801626) has the molecular formula C11H16NO5P and a molecular weight of 273.23 g/mol. Its IUPAC name is 2-[[3-(phosphonomethyl)phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[3-(phosphonomethyl)phenyl]methylamino]propanoic acid
PubChem CID19801626
Molecular FormulaC11H16NO5P
Molecular Weight273.23 g/mol
Exact Mass273.08
IUPAC Name2-[[3-(phosphonomethyl)phenyl]methylamino]propanoic acid
SMILESCC(NCc1cccc(CP(=O)(O)O)c1)C(=O)O
InChIInChI=1S/C11H16NO5P/c1-8(11(13)14)12-6-9-3-2-4-10(5-9)7-18(15,16)17/h2-5,8,12H,6-7H2,1H3,(H,13,14)(H2,15,16,17)
InChIKeyNIXBCLPFAOEWQK-UHFFFAOYSA-N
XLogP0.93
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.23
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-fluorophenyl)methylamino]propanoic acid
CID 16768986
2-[(3-ethoxyphenyl)methylamino]propanoic acid
CID 61499824
(2R)-2-[(3-phenylmethoxyphenyl)methylamino]propanoic acid
CID 95003342
2-[(3,4-dimethylphenyl)methylamino]propanoic acid
CID 61499358
(2S)-2-[(3,4-difluorophenyl)methylamino]propanoic acid
CID 83195012
(2R)-2-[[3-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoic acid
CID 95003579
(2R)-2-[(2,3-dihydroxyphenyl)methylamino]propanoic acid
CID 94213234
3-[[3-(hydroxymethyl)phenyl]methylamino]butanoic acid
CID 107230406
(2R)-2-(2,3-dihydro-1H-inden-5-ylmethylamino)propanoic acid
CID 83195277
2-[(4-bromo-3-fluorophenyl)methylamino]propanoic acid
CID 81436719
2-[(3-bromo-4-fluorophenyl)methylamino]propanoic acid
CID 43467343
2-[(4-tert-butylphenyl)methylamino]propanoic acid
CID 43467143

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(phosphonomethyl)phenyl]methylamino]propanoic acid?
The IUPAC name of 2-[[3-(phosphonomethyl)phenyl]methylamino]propanoic acid (CID 19801626) is 2-[[3-(phosphonomethyl)phenyl]methylamino]propanoic acid.
What is the SMILES notation for 2-[[3-(phosphonomethyl)phenyl]methylamino]propanoic acid?
The canonical SMILES for 2-[[3-(phosphonomethyl)phenyl]methylamino]propanoic acid is CC(NCc1cccc(CP(=O)(O)O)c1)C(=O)O.
What is the InChIKey of 2-[[3-(phosphonomethyl)phenyl]methylamino]propanoic acid?
The InChIKey is NIXBCLPFAOEWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16NO5P/c1-8(11(13)14)12-6-9-3-2-4-10(5-9)7-18(15,16)17/h2-5,8,12H,6-7H2,1H3,(H,13,14)(H2,15,16,17).
What are the key properties of 2-[[3-(phosphonomethyl)phenyl]methylamino]propanoic acid?
2-[[3-(phosphonomethyl)phenyl]methylamino]propanoic acid has a molecular weight of 273.23 g/mol, XLogP of 0.93, 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]propanoic acid is sourced from PubChem (CID 19801626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).