3-(3,4-diphosphonooxyphenyl)-2-hydrazinyl-2-methylpropanoic acid

C10H16N2O10P2 — CID 134365987

IUPAC3-(3,4-diphosphonooxyphenyl)-2-hydrazinyl-2-methylpropanoic acid
SMILESCC(Cc1ccc(OP(=O)(O)O)c(OP(=O)(O)O)c1)(NN)C(=O)O
InChIInChI=1S/C10H16N2O10P2/c1-10(12-11,9(13)14)5-6-2-3-7(21-23(15,16)17)8(4-6)22-24(18,19)20/h2-4,12H,5,11H2,1H3,(H,13,14)(H2,15,16,17)(H2,18,19,20)
InChIKeyLYLIRFRNFPSPFI-UHFFFAOYSA-N
MW386.19 g/mol
LogP-0.52
Rot. Bonds8

About 3-(3,4-diphosphonooxyphenyl)-2-hydrazinyl-2-methylpropanoic acid

3-(3,4-diphosphonooxyphenyl)-2-hydrazinyl-2-methylpropanoic acid (PubChem CID 134365987) has the molecular formula C10H16N2O10P2 and a molecular weight of 386.19 g/mol. Its IUPAC name is 3-(3,4-diphosphonooxyphenyl)-2-hydrazinyl-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(3,4-diphosphonooxyphenyl)-2-hydrazinyl-2-methylpropanoic acid
PubChem CID134365987
Molecular FormulaC10H16N2O10P2
Molecular Weight386.19 g/mol
Exact Mass386.03
IUPAC Name3-(3,4-diphosphonooxyphenyl)-2-hydrazinyl-2-methylpropanoic acid
SMILESCC(Cc1ccc(OP(=O)(O)O)c(OP(=O)(O)O)c1)(NN)C(=O)O
InChIInChI=1S/C10H16N2O10P2/c1-10(12-11,9(13)14)5-6-2-3-7(21-23(15,16)17)8(4-6)22-24(18,19)20/h2-4,12H,5,11H2,1H3,(H,13,14)(H2,15,16,17)(H2,18,19,20)
InChIKeyLYLIRFRNFPSPFI-UHFFFAOYSA-N
XLogP-0.52
TPSA208.87 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.19
LogP ≤ 5-0.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

[5-[(2S)-2-hydrazinyl-2-methyl-3-oxobutyl]-2-hydroxyphenyl] dihydrogen phosphate
CID 121288702
2-hydrazinyl-3-[4-hydroxy-3-(phosphonooxymethoxy)phenyl]-2-methylpropanoic acid
CID 121282423
(2S)-2-amino-2-hydrazinyl-3-(3-hydroxy-4-phosphonooxyphenyl)propanoic acid
CID 146617236
dihydroxy(oxo)phosphanium;(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid
CID 165103444
2-hydrazinyl-2-methyl-3-(4-propan-2-ylphenyl)propanoic acid
CID 82129570
2-acetamido-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 4990870
N'-(2-aminoethyl)ethane-1,2-diamine;(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid
CID 174869413
(2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-hydrazinyl-2-methylpropanoate
CID 131725923
(2S)-2-hydrazinyl-2-methyl-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoic acid
CID 121225238
benzhydryl (2S)-3-[3,4-bis[bis(phenylmethoxy)phosphoryloxy]phenyl]-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoate
CID 131737187
benzyl (2S)-2-hydrazinyl-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-methylpropanoate
CID 165116977
2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 3831656

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-diphosphonooxyphenyl)-2-hydrazinyl-2-methylpropanoic acid?
The IUPAC name of 3-(3,4-diphosphonooxyphenyl)-2-hydrazinyl-2-methylpropanoic acid (CID 134365987) is 3-(3,4-diphosphonooxyphenyl)-2-hydrazinyl-2-methylpropanoic acid.
What is the SMILES notation for 3-(3,4-diphosphonooxyphenyl)-2-hydrazinyl-2-methylpropanoic acid?
The canonical SMILES for 3-(3,4-diphosphonooxyphenyl)-2-hydrazinyl-2-methylpropanoic acid is CC(Cc1ccc(OP(=O)(O)O)c(OP(=O)(O)O)c1)(NN)C(=O)O.
What is the InChIKey of 3-(3,4-diphosphonooxyphenyl)-2-hydrazinyl-2-methylpropanoic acid?
The InChIKey is LYLIRFRNFPSPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O10P2/c1-10(12-11,9(13)14)5-6-2-3-7(21-23(15,16)17)8(4-6)22-24(18,19)20/h2-4,12H,5,11H2,1H3,(H,13,14)(H2,15,16,17)(H2,18,19,20).
What are the key properties of 3-(3,4-diphosphonooxyphenyl)-2-hydrazinyl-2-methylpropanoic acid?
3-(3,4-diphosphonooxyphenyl)-2-hydrazinyl-2-methylpropanoic acid has a molecular weight of 386.19 g/mol, XLogP of -0.52, 8 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-diphosphonooxyphenyl)-2-hydrazinyl-2-methylpropanoic acid is sourced from PubChem (CID 134365987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).