2-amino-3-(3-ethenyl-4-phosphonooxyphenyl)propanoic acid

C11H14NO6P — CID 46184886

IUPAC2-amino-3-(3-ethenyl-4-phosphonooxyphenyl)propanoic acid
SMILESC=Cc1cc(CC(N)C(=O)O)ccc1OP(=O)(O)O
InChIInChI=1S/C11H14NO6P/c1-2-8-5-7(6-9(12)11(13)14)3-4-10(8)18-19(15,16)17/h2-5,9H,1,6,12H2,(H,13,14)(H2,15,16,17)
InChIKeyYYHAUPZOYIFTFI-UHFFFAOYSA-N
MW287.21 g/mol
LogP0.76
Rot. Bonds6

About 2-amino-3-(3-ethenyl-4-phosphonooxyphenyl)propanoic acid

2-amino-3-(3-ethenyl-4-phosphonooxyphenyl)propanoic acid (PubChem CID 46184886) has the molecular formula C11H14NO6P and a molecular weight of 287.21 g/mol. Its IUPAC name is 2-amino-3-(3-ethenyl-4-phosphonooxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(3-ethenyl-4-phosphonooxyphenyl)propanoic acid
PubChem CID46184886
Molecular FormulaC11H14NO6P
Molecular Weight287.21 g/mol
Exact Mass287.06
IUPAC Name2-amino-3-(3-ethenyl-4-phosphonooxyphenyl)propanoic acid
SMILESC=Cc1cc(CC(N)C(=O)O)ccc1OP(=O)(O)O
InChIInChI=1S/C11H14NO6P/c1-2-8-5-7(6-9(12)11(13)14)3-4-10(8)18-19(15,16)17/h2-5,9H,1,6,12H2,(H,13,14)(H2,15,16,17)
InChIKeyYYHAUPZOYIFTFI-UHFFFAOYSA-N
XLogP0.76
TPSA130.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.21
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[3-ethenyl-4-(phosphonoamino)phenyl]propanoic acid
CID 46185160
2-amino-3-(4-phosphonooxyphenyl)propanoic acid;phosphane
CID 174881323
2-amino-3-[3-ethenyl-4-(trifluoromethylsulfonyl)phenyl]propanoic acid
CID 46185661
(2S)-2-amino-3-[4-[hydroxy(methyl)phosphoryl]oxyphenyl]propanoic acid
CID 141175288
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;phosphoric acid
CID 89154660
[4-[2-amino-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxopropyl]-2-hydroxyphenyl] dihydrogen phosphate
CID 156647221
2-amino-3-(4-formyl-3-formyloxyphenyl)propanoic acid
CID 88907997
(2S)-2-amino-3-phenylpropanoic acid;phosphoric acid
CID 69256831
2-amino-3-[4-(phosphonomethyl)phenyl]propanoic acid;hydrochloride
CID 14102034
(2S)-2-amino-3-[4-(diphosphonomethyl)phenyl]propanoic acid
CID 101096642
(2S)-2-amino-3-(4-hydroxy-3-prop-2-enylphenyl)propanoic acid
CID 70486042
(2S)-2-amino-3-[4-(2-phosphonoethyl)phenyl]propanoic acid
CID 54162396

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3-ethenyl-4-phosphonooxyphenyl)propanoic acid?
The IUPAC name of 2-amino-3-(3-ethenyl-4-phosphonooxyphenyl)propanoic acid (CID 46184886) is 2-amino-3-(3-ethenyl-4-phosphonooxyphenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(3-ethenyl-4-phosphonooxyphenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(3-ethenyl-4-phosphonooxyphenyl)propanoic acid is C=Cc1cc(CC(N)C(=O)O)ccc1OP(=O)(O)O.
What is the InChIKey of 2-amino-3-(3-ethenyl-4-phosphonooxyphenyl)propanoic acid?
The InChIKey is YYHAUPZOYIFTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14NO6P/c1-2-8-5-7(6-9(12)11(13)14)3-4-10(8)18-19(15,16)17/h2-5,9H,1,6,12H2,(H,13,14)(H2,15,16,17).
What are the key properties of 2-amino-3-(3-ethenyl-4-phosphonooxyphenyl)propanoic acid?
2-amino-3-(3-ethenyl-4-phosphonooxyphenyl)propanoic acid has a molecular weight of 287.21 g/mol, XLogP of 0.76, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-ethenyl-4-phosphonooxyphenyl)propanoic acid is sourced from PubChem (CID 46184886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).