2-amino-3-[3-ethenyl-4-(phosphonoamino)phenyl]propanoic acid

C11H15N2O5P — CID 46185160

IUPAC2-amino-3-[3-ethenyl-4-(phosphonoamino)phenyl]propanoic acid
SMILESC=Cc1cc(CC(N)C(=O)O)ccc1NP(=O)(O)O
InChIInChI=1S/C11H15N2O5P/c1-2-8-5-7(6-9(12)11(14)15)3-4-10(8)13-19(16,17)18/h2-5,9H,1,6,12H2,(H,14,15)(H3,13,16,17,18)
InChIKeyRDBUGOHSFGRDNY-UHFFFAOYSA-N
MW286.22 g/mol
LogP0.79
Rot. Bonds6

About 2-amino-3-[3-ethenyl-4-(phosphonoamino)phenyl]propanoic acid

2-amino-3-[3-ethenyl-4-(phosphonoamino)phenyl]propanoic acid (PubChem CID 46185160) has the molecular formula C11H15N2O5P and a molecular weight of 286.22 g/mol. Its IUPAC name is 2-amino-3-[3-ethenyl-4-(phosphonoamino)phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[3-ethenyl-4-(phosphonoamino)phenyl]propanoic acid
PubChem CID46185160
Molecular FormulaC11H15N2O5P
Molecular Weight286.22 g/mol
Exact Mass286.07
IUPAC Name2-amino-3-[3-ethenyl-4-(phosphonoamino)phenyl]propanoic acid
SMILESC=Cc1cc(CC(N)C(=O)O)ccc1NP(=O)(O)O
InChIInChI=1S/C11H15N2O5P/c1-2-8-5-7(6-9(12)11(14)15)3-4-10(8)13-19(16,17)18/h2-5,9H,1,6,12H2,(H,14,15)(H3,13,16,17,18)
InChIKeyRDBUGOHSFGRDNY-UHFFFAOYSA-N
XLogP0.79
TPSA132.88 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.22
LogP ≤ 50.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(3-ethenyl-4-phosphonooxyphenyl)propanoic acid
CID 46184886
2-amino-3-[3-ethenyl-4-(trifluoromethylsulfonyl)phenyl]propanoic acid
CID 46185661
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;phosphoric acid
CID 89154660
(2S)-2-amino-3-phenylpropanoic acid;phosphoric acid
CID 69256831
3-(4-acetamido-3-iodophenyl)-2-aminopropanoic acid
CID 571893
(2S)-2-amino-3-[4-(diphosphonomethyl)phenyl]propanoic acid
CID 101096642
2-amino-3-[4-(phosphonomethyl)phenyl]propanoic acid;hydrochloride
CID 14102034
(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
(2S)-2-amino-3-[4-[hydroxy(methyl)phosphoryl]oxyphenyl]propanoic acid
CID 141175288
2-amino-3-(4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)-2-(phosphonoamino)propanoic acid
CID 67405469
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrochloride
CID 66974739

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[3-ethenyl-4-(phosphonoamino)phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[3-ethenyl-4-(phosphonoamino)phenyl]propanoic acid (CID 46185160) is 2-amino-3-[3-ethenyl-4-(phosphonoamino)phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[3-ethenyl-4-(phosphonoamino)phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[3-ethenyl-4-(phosphonoamino)phenyl]propanoic acid is C=Cc1cc(CC(N)C(=O)O)ccc1NP(=O)(O)O.
What is the InChIKey of 2-amino-3-[3-ethenyl-4-(phosphonoamino)phenyl]propanoic acid?
The InChIKey is RDBUGOHSFGRDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N2O5P/c1-2-8-5-7(6-9(12)11(14)15)3-4-10(8)13-19(16,17)18/h2-5,9H,1,6,12H2,(H,14,15)(H3,13,16,17,18).
What are the key properties of 2-amino-3-[3-ethenyl-4-(phosphonoamino)phenyl]propanoic acid?
2-amino-3-[3-ethenyl-4-(phosphonoamino)phenyl]propanoic acid has a molecular weight of 286.22 g/mol, XLogP of 0.79, 6 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[3-ethenyl-4-(phosphonoamino)phenyl]propanoic acid is sourced from PubChem (CID 46185160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).