2-(2-acetylhydrazinyl)-3-(3-hydroxy-4-phosphonooxyphenyl)propanoic acid

C11H15N2O8P — CID 165117035

IUPAC2-(2-acetylhydrazinyl)-3-(3-hydroxy-4-phosphonooxyphenyl)propanoic acid
SMILESCC(=O)NNC(Cc1ccc(OP(=O)(O)O)c(O)c1)C(=O)O
InChIInChI=1S/C11H15N2O8P/c1-6(14)12-13-8(11(16)17)4-7-2-3-10(9(15)5-7)21-22(18,19)20/h2-3,5,8,13,15H,4H2,1H3,(H,12,14)(H,16,17)(H2,18,19,20)
InChIKeyMWLHYQZPQARCDX-UHFFFAOYSA-N
MW334.22 g/mol
LogP-0.50
Rot. Bonds7

About 2-(2-acetylhydrazinyl)-3-(3-hydroxy-4-phosphonooxyphenyl)propanoic acid

2-(2-acetylhydrazinyl)-3-(3-hydroxy-4-phosphonooxyphenyl)propanoic acid (PubChem CID 165117035) has the molecular formula C11H15N2O8P and a molecular weight of 334.22 g/mol. Its IUPAC name is 2-(2-acetylhydrazinyl)-3-(3-hydroxy-4-phosphonooxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-(2-acetylhydrazinyl)-3-(3-hydroxy-4-phosphonooxyphenyl)propanoic acid
PubChem CID165117035
Molecular FormulaC11H15N2O8P
Molecular Weight334.22 g/mol
Exact Mass334.06
IUPAC Name2-(2-acetylhydrazinyl)-3-(3-hydroxy-4-phosphonooxyphenyl)propanoic acid
SMILESCC(=O)NNC(Cc1ccc(OP(=O)(O)O)c(O)c1)C(=O)O
InChIInChI=1S/C11H15N2O8P/c1-6(14)12-13-8(11(16)17)4-7-2-3-10(9(15)5-7)21-22(18,19)20/h2-3,5,8,13,15H,4H2,1H3,(H,12,14)(H,16,17)(H2,18,19,20)
InChIKeyMWLHYQZPQARCDX-UHFFFAOYSA-N
XLogP-0.50
TPSA165.42 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.22
LogP ≤ 5-0.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-aminopropanoyl)hydrazinyl]-3-(3-hydroxy-4-phosphonooxyphenyl)propanoic acid
CID 165116850
5-[[(1S)-1-carboxy-2-(3-hydroxy-4-phosphonooxyphenyl)ethyl]amino]-5-oxopentanoic acid
CID 165117025
[4-[2-amino-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxopropyl]-2-hydroxyphenyl] dihydrogen phosphate
CID 156647221
[4-[2-amino-3-[4-(diaminomethylideneamino)butylamino]-3-oxopropyl]-2-hydroxyphenyl] dihydrogen phosphate
CID 156647207
(2S)-2-amino-2-hydrazinyl-3-(3-hydroxy-4-phosphonooxyphenyl)propanoic acid
CID 146617236
(2S)-2-acetamido-3-[3-[4-[(2S)-2-acetamido-2-carboxyethyl]-2-chlorophenoxy]-4-hydroxyphenyl]propanoic acid
CID 11123649
(2S)-2-(fluoroamino)-3-(4-phosphonooxyphenyl)propanoic acid
CID 54033504
2-amino-3-(3-ethenyl-4-phosphonooxyphenyl)propanoic acid
CID 46184886
2-amino-3-(3-hydroxy-4-methoxyphenyl)propanoic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid
CID 19842140
(2S)-3-(3,4-dihydroxyphenyl)-2-(propan-2-ylamino)propanoic acid
CID 138712858
(2S)-3-(3,4-dihydroxyphenyl)-2-(ethylamino)propanoic acid
CID 154050999
(2S)-2-acetamido-3-(4-hydroxy-3-methylsulfonyloxyphenyl)propanoic acid
CID 15859153

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetylhydrazinyl)-3-(3-hydroxy-4-phosphonooxyphenyl)propanoic acid?
The IUPAC name of 2-(2-acetylhydrazinyl)-3-(3-hydroxy-4-phosphonooxyphenyl)propanoic acid (CID 165117035) is 2-(2-acetylhydrazinyl)-3-(3-hydroxy-4-phosphonooxyphenyl)propanoic acid.
What is the SMILES notation for 2-(2-acetylhydrazinyl)-3-(3-hydroxy-4-phosphonooxyphenyl)propanoic acid?
The canonical SMILES for 2-(2-acetylhydrazinyl)-3-(3-hydroxy-4-phosphonooxyphenyl)propanoic acid is CC(=O)NNC(Cc1ccc(OP(=O)(O)O)c(O)c1)C(=O)O.
What is the InChIKey of 2-(2-acetylhydrazinyl)-3-(3-hydroxy-4-phosphonooxyphenyl)propanoic acid?
The InChIKey is MWLHYQZPQARCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N2O8P/c1-6(14)12-13-8(11(16)17)4-7-2-3-10(9(15)5-7)21-22(18,19)20/h2-3,5,8,13,15H,4H2,1H3,(H,12,14)(H,16,17)(H2,18,19,20).
What are the key properties of 2-(2-acetylhydrazinyl)-3-(3-hydroxy-4-phosphonooxyphenyl)propanoic acid?
2-(2-acetylhydrazinyl)-3-(3-hydroxy-4-phosphonooxyphenyl)propanoic acid has a molecular weight of 334.22 g/mol, XLogP of -0.50, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetylhydrazinyl)-3-(3-hydroxy-4-phosphonooxyphenyl)propanoic acid is sourced from PubChem (CID 165117035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).