(3S)-4-(3,4-dihydroxyphenyl)-3-hydrazinyl-3-methylbutanoic acid

C11H16N2O4 — CID 67576357

IUPAC(3S)-4-(3,4-dihydroxyphenyl)-3-hydrazinyl-3-methylbutanoic acid
SMILESC[C@@](CC(=O)O)(Cc1ccc(O)c(O)c1)NN
InChIInChI=1S/C11H16N2O4/c1-11(13-12,6-10(16)17)5-7-2-3-8(14)9(15)4-7/h2-4,13-15H,5-6,12H2,1H3,(H,16,17)/t11-/m0/s1
InChIKeyZGEALPXLVBNKFN-NSHDSACASA-N
MW240.26 g/mol
LogP0.34
Rot. Bonds5

About (3S)-4-(3,4-dihydroxyphenyl)-3-hydrazinyl-3-methylbutanoic acid

(3S)-4-(3,4-dihydroxyphenyl)-3-hydrazinyl-3-methylbutanoic acid (PubChem CID 67576357) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is (3S)-4-(3,4-dihydroxyphenyl)-3-hydrazinyl-3-methylbutanoic acid.

Molecular Properties

Compound Name(3S)-4-(3,4-dihydroxyphenyl)-3-hydrazinyl-3-methylbutanoic acid
PubChem CID67576357
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name(3S)-4-(3,4-dihydroxyphenyl)-3-hydrazinyl-3-methylbutanoic acid
SMILESC[C@@](CC(=O)O)(Cc1ccc(O)c(O)c1)NN
InChIInChI=1S/C11H16N2O4/c1-11(13-12,6-10(16)17)5-7-2-3-8(14)9(15)4-7/h2-4,13-15H,5-6,12H2,1H3,(H,16,17)/t11-/m0/s1
InChIKeyZGEALPXLVBNKFN-NSHDSACASA-N
XLogP0.34
TPSA115.81 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.34
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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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(3,4-dihydroxyphenyl)-3-hydrazinyl-3-methylbutanoic acid?
The IUPAC name of (3S)-4-(3,4-dihydroxyphenyl)-3-hydrazinyl-3-methylbutanoic acid (CID 67576357) is (3S)-4-(3,4-dihydroxyphenyl)-3-hydrazinyl-3-methylbutanoic acid.
What is the SMILES notation for (3S)-4-(3,4-dihydroxyphenyl)-3-hydrazinyl-3-methylbutanoic acid?
The canonical SMILES for (3S)-4-(3,4-dihydroxyphenyl)-3-hydrazinyl-3-methylbutanoic acid is C[C@@](CC(=O)O)(Cc1ccc(O)c(O)c1)NN.
What is the InChIKey of (3S)-4-(3,4-dihydroxyphenyl)-3-hydrazinyl-3-methylbutanoic acid?
The InChIKey is ZGEALPXLVBNKFN-NSHDSACASA-N. The full InChI is InChI=1S/C11H16N2O4/c1-11(13-12,6-10(16)17)5-7-2-3-8(14)9(15)4-7/h2-4,13-15H,5-6,12H2,1H3,(H,16,17)/t11-/m0/s1.
What are the key properties of (3S)-4-(3,4-dihydroxyphenyl)-3-hydrazinyl-3-methylbutanoic acid?
(3S)-4-(3,4-dihydroxyphenyl)-3-hydrazinyl-3-methylbutanoic acid has a molecular weight of 240.26 g/mol, XLogP of 0.34, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(3,4-dihydroxyphenyl)-3-hydrazinyl-3-methylbutanoic acid is sourced from PubChem (CID 67576357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).