2-hydrazinyl-3-[4-hydroxy-3-(phosphonooxymethoxy)phenyl]-2-methylpropanoic acid

C11H17N2O8P — CID 121282423

IUPAC2-hydrazinyl-3-[4-hydroxy-3-(phosphonooxymethoxy)phenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(O)c(OCOP(=O)(O)O)c1)(NN)C(=O)O
InChIInChI=1S/C11H17N2O8P/c1-11(13-12,10(15)16)5-7-2-3-8(14)9(4-7)20-6-21-22(17,18)19/h2-4,13-14H,5-6,12H2,1H3,(H,15,16)(H2,17,18,19)
InChIKeyXUCXGSFWCBCQGY-UHFFFAOYSA-N
MW336.24 g/mol
LogP-0.31
Rot. Bonds8

About 2-hydrazinyl-3-[4-hydroxy-3-(phosphonooxymethoxy)phenyl]-2-methylpropanoic acid

2-hydrazinyl-3-[4-hydroxy-3-(phosphonooxymethoxy)phenyl]-2-methylpropanoic acid (PubChem CID 121282423) has the molecular formula C11H17N2O8P and a molecular weight of 336.24 g/mol. Its IUPAC name is 2-hydrazinyl-3-[4-hydroxy-3-(phosphonooxymethoxy)phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-hydrazinyl-3-[4-hydroxy-3-(phosphonooxymethoxy)phenyl]-2-methylpropanoic acid
PubChem CID121282423
Molecular FormulaC11H17N2O8P
Molecular Weight336.24 g/mol
Exact Mass336.07
IUPAC Name2-hydrazinyl-3-[4-hydroxy-3-(phosphonooxymethoxy)phenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(O)c(OCOP(=O)(O)O)c1)(NN)C(=O)O
InChIInChI=1S/C11H17N2O8P/c1-11(13-12,10(15)16)5-7-2-3-8(14)9(4-7)20-6-21-22(17,18)19/h2-4,13-14H,5-6,12H2,1H3,(H,15,16)(H2,17,18,19)
InChIKeyXUCXGSFWCBCQGY-UHFFFAOYSA-N
XLogP-0.31
TPSA171.57 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.24
LogP ≤ 5-0.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-diphosphonooxyphenyl)-2-hydrazinyl-2-methylpropanoic acid
CID 134365987
[5-[(2S)-2-hydrazinyl-2-methyl-3-oxobutyl]-2-hydroxyphenyl] dihydrogen phosphate
CID 121288702
[5-[(2S)-2-amino-3-oxobutyl]-2-hydroxyphenoxy]methyl dihydrogen phosphate
CID 121288700
dihydroxy(oxo)phosphanium;(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid
CID 165103444
benzyl (2S)-2-hydrazinyl-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-methylpropanoate
CID 165116977
N'-(2-aminoethyl)ethane-1,2-diamine;(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid
CID 174869413
(2S)-2-amino-2-hydrazinyl-3-(3-hydroxy-4-phosphonooxyphenyl)propanoic acid
CID 146617236
2-hydrazinyl-2-methyl-3-(4-propan-2-ylphenyl)propanoic acid
CID 82129570
3-(3,4-dihydroxyphenyl)-2-methyl-2-(methylamino)propanoic acid
CID 23724779
(2S)-2-hydrazinyl-2-methyl-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoic acid
CID 121225238
3-(3,4-dihydroxyphenyl)-2-methyl-2-(methylamino)propanoic acid;hydrate
CID 23724778
3-(3,4-dihydroxyphenyl)-2-methyl-2-(2-methylhydrazinyl)propanoic acid
CID 155747955

Frequently Asked Questions

What is the IUPAC name of 2-hydrazinyl-3-[4-hydroxy-3-(phosphonooxymethoxy)phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-hydrazinyl-3-[4-hydroxy-3-(phosphonooxymethoxy)phenyl]-2-methylpropanoic acid (CID 121282423) is 2-hydrazinyl-3-[4-hydroxy-3-(phosphonooxymethoxy)phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-hydrazinyl-3-[4-hydroxy-3-(phosphonooxymethoxy)phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-hydrazinyl-3-[4-hydroxy-3-(phosphonooxymethoxy)phenyl]-2-methylpropanoic acid is CC(Cc1ccc(O)c(OCOP(=O)(O)O)c1)(NN)C(=O)O.
What is the InChIKey of 2-hydrazinyl-3-[4-hydroxy-3-(phosphonooxymethoxy)phenyl]-2-methylpropanoic acid?
The InChIKey is XUCXGSFWCBCQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N2O8P/c1-11(13-12,10(15)16)5-7-2-3-8(14)9(4-7)20-6-21-22(17,18)19/h2-4,13-14H,5-6,12H2,1H3,(H,15,16)(H2,17,18,19).
What are the key properties of 2-hydrazinyl-3-[4-hydroxy-3-(phosphonooxymethoxy)phenyl]-2-methylpropanoic acid?
2-hydrazinyl-3-[4-hydroxy-3-(phosphonooxymethoxy)phenyl]-2-methylpropanoic acid has a molecular weight of 336.24 g/mol, XLogP of -0.31, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydrazinyl-3-[4-hydroxy-3-(phosphonooxymethoxy)phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 121282423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).