dihydroxy(oxo)phosphanium;(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid

C10H16N2O7P+ — CID 165103444

IUPACdihydroxy(oxo)phosphanium;(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid
SMILESC[C@@](Cc1ccc(O)c(O)c1)(NN)C(=O)O.O=[P+](O)O
InChIInChI=1S/C10H14N2O4.HO3P/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6;1-4(2)3/h2-4,12-14H,5,11H2,1H3,(H,15,16);(H-,1,2,3)/p+1/t10-;/m0./s1
InChIKeyHQSYNXLARKRGGO-PPHPATTJSA-O
MW307.22 g/mol
LogP-0.42
Rot. Bonds4

About dihydroxy(oxo)phosphanium;(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid

dihydroxy(oxo)phosphanium;(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid (PubChem CID 165103444) has the molecular formula C10H16N2O7P+ and a molecular weight of 307.22 g/mol. Its IUPAC name is dihydroxy(oxo)phosphanium;(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid.

Molecular Properties

Compound Namedihydroxy(oxo)phosphanium;(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid
PubChem CID165103444
Molecular FormulaC10H16N2O7P+
Molecular Weight307.22 g/mol
Exact Mass307.07
IUPAC Namedihydroxy(oxo)phosphanium;(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid
SMILESC[C@@](Cc1ccc(O)c(O)c1)(NN)C(=O)O.O=[P+](O)O
InChIInChI=1S/C10H14N2O4.HO3P/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6;1-4(2)3/h2-4,12-14H,5,11H2,1H3,(H,15,16);(H-,1,2,3)/p+1/t10-;/m0./s1
InChIKeyHQSYNXLARKRGGO-PPHPATTJSA-O
XLogP-0.42
TPSA173.34 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.22
LogP ≤ 5-0.42
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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

N'-(2-aminoethyl)ethane-1,2-diamine;(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid
CID 174869413
3-(3,4-dihydroxyphenyl)-2-methyl-2-(methylamino)propanoic acid
CID 23724779
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
(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid;hydrate
CID 22803212
3-(3,4-dihydroxyphenyl)-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoic acid
CID 121282456
(3S)-4-(3,4-dihydroxyphenyl)-3-hydrazinyl-3-methylbutanoic acid
CID 67576357
(2S)-2-[(3,4-dihydroxyphenyl)methyl]-2-methylbutanoic acid
CID 58422825
2-hydrazinyl-3-[4-hydroxy-3-(phosphonooxymethoxy)phenyl]-2-methylpropanoic acid
CID 121282423
2-hydrazinyl-2-methyl-3-(4-propan-2-ylphenyl)propanoic acid
CID 82129570
3-(3,4-diphosphonooxyphenyl)-2-hydrazinyl-2-methylpropanoic acid
CID 134365987
(3-methoxyphenyl)methyl 3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoate
CID 91488477

Frequently Asked Questions

What is the IUPAC name of dihydroxy(oxo)phosphanium;(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid?
The IUPAC name of dihydroxy(oxo)phosphanium;(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid (CID 165103444) is dihydroxy(oxo)phosphanium;(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid.
What is the SMILES notation for dihydroxy(oxo)phosphanium;(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid?
The canonical SMILES for dihydroxy(oxo)phosphanium;(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid is C[C@@](Cc1ccc(O)c(O)c1)(NN)C(=O)O.O=[P+](O)O.
What is the InChIKey of dihydroxy(oxo)phosphanium;(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid?
The InChIKey is HQSYNXLARKRGGO-PPHPATTJSA-O. The full InChI is InChI=1S/C10H14N2O4.HO3P/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6;1-4(2)3/h2-4,12-14H,5,11H2,1H3,(H,15,16);(H-,1,2,3)/p+1/t10-;/m0./s1.
What are the key properties of dihydroxy(oxo)phosphanium;(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid?
dihydroxy(oxo)phosphanium;(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid has a molecular weight of 307.22 g/mol, XLogP of -0.42, 4 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dihydroxy(oxo)phosphanium;(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid is sourced from PubChem (CID 165103444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).