(2S)-2-hydrazinyl-2-methyl-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoic acid

C10H14N2O4 — CID 121225238

IUPAC(2S)-2-hydrazinyl-2-methyl-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoic acid
SMILES[2H]c1c([2H])c(C[C@](C)(NN)C(=O)O)c([2H])c(O)c1O
InChIInChI=1S/C10H14N2O4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6/h2-4,12-14H,5,11H2,1H3,(H,15,16)/t10-/m0/s1/i2D,3D,4D
InChIKeyTZFNLOMSOLWIDK-RPACEKEXSA-N
MW229.25 g/mol
LogP-0.05
Rot. Bonds4

About (2S)-2-hydrazinyl-2-methyl-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoic acid

(2S)-2-hydrazinyl-2-methyl-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoic acid (PubChem CID 121225238) has the molecular formula C10H14N2O4 and a molecular weight of 229.25 g/mol. Its IUPAC name is (2S)-2-hydrazinyl-2-methyl-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-hydrazinyl-2-methyl-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoic acid
PubChem CID121225238
Molecular FormulaC10H14N2O4
Molecular Weight229.25 g/mol
Exact Mass229.11
IUPAC Name(2S)-2-hydrazinyl-2-methyl-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoic acid
SMILES[2H]c1c([2H])c(C[C@](C)(NN)C(=O)O)c([2H])c(O)c1O
InChIInChI=1S/C10H14N2O4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6/h2-4,12-14H,5,11H2,1H3,(H,15,16)/t10-/m0/s1/i2D,3D,4D
InChIKeyTZFNLOMSOLWIDK-RPACEKEXSA-N
XLogP-0.05
TPSA115.81 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.25
LogP ≤ 5-0.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

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
N'-(2-aminoethyl)ethane-1,2-diamine;(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid
CID 174869413
2-hydrazinyl-3-[4-hydroxy-3-(phosphonooxymethoxy)phenyl]-2-methylpropanoic acid
CID 121282423
3-(3,4-diphosphonooxyphenyl)-2-hydrazinyl-2-methylpropanoic acid
CID 134365987
(2R)-2-amino-2,3-dideuterio-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoic acid
CID 119076949
2-hydrazinyl-3-hydroxy-2-methylpropanoic acid
CID 166471302
(2S)-2-[deuterio(methyl)amino]-3-(4-hydroxyphenyl)-2-methylpropanoic acid
CID 87409389
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
(2S)-3-(4-hydroxyphenyl)-2-methyl-2-(propylamino)propanoic acid
CID 141089524
(2S)-2-(hydroxyamino)-2-methyl-3-phenylpropanoic acid
CID 88787436

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydrazinyl-2-methyl-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-hydrazinyl-2-methyl-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoic acid (CID 121225238) is (2S)-2-hydrazinyl-2-methyl-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-hydrazinyl-2-methyl-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-hydrazinyl-2-methyl-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoic acid is [2H]c1c([2H])c(C[C@](C)(NN)C(=O)O)c([2H])c(O)c1O.
What is the InChIKey of (2S)-2-hydrazinyl-2-methyl-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoic acid?
The InChIKey is TZFNLOMSOLWIDK-RPACEKEXSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6/h2-4,12-14H,5,11H2,1H3,(H,15,16)/t10-/m0/s1/i2D,3D,4D.
What are the key properties of (2S)-2-hydrazinyl-2-methyl-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoic acid?
(2S)-2-hydrazinyl-2-methyl-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoic acid has a molecular weight of 229.25 g/mol, XLogP of -0.05, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydrazinyl-2-methyl-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoic acid is sourced from PubChem (CID 121225238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).