(3S)-4-methoxy-3-(2-methylhydrazinyl)-4-oxobutanoic acid

C6H12N2O4 — CID 91193744

IUPAC(3S)-4-methoxy-3-(2-methylhydrazinyl)-4-oxobutanoic acid
SMILESCNN[C@@H](CC(=O)O)C(=O)OC
InChIInChI=1S/C6H12N2O4/c1-7-8-4(3-5(9)10)6(11)12-2/h4,7-8H,3H2,1-2H3,(H,9,10)/t4-/m0/s1
InChIKeyTTWORYSNKQLGJP-BYPYZUCNSA-N
MW176.17 g/mol
LogP-1.27
Rot. Bonds5

About (3S)-4-methoxy-3-(2-methylhydrazinyl)-4-oxobutanoic acid

(3S)-4-methoxy-3-(2-methylhydrazinyl)-4-oxobutanoic acid (PubChem CID 91193744) has the molecular formula C6H12N2O4 and a molecular weight of 176.17 g/mol. Its IUPAC name is (3S)-4-methoxy-3-(2-methylhydrazinyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-methoxy-3-(2-methylhydrazinyl)-4-oxobutanoic acid
PubChem CID91193744
Molecular FormulaC6H12N2O4
Molecular Weight176.17 g/mol
Exact Mass176.08
IUPAC Name(3S)-4-methoxy-3-(2-methylhydrazinyl)-4-oxobutanoic acid
SMILESCNN[C@@H](CC(=O)O)C(=O)OC
InChIInChI=1S/C6H12N2O4/c1-7-8-4(3-5(9)10)6(11)12-2/h4,7-8H,3H2,1-2H3,(H,9,10)/t4-/m0/s1
InChIKeyTTWORYSNKQLGJP-BYPYZUCNSA-N
XLogP-1.27
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-1.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-methoxy-3-(2-methylhydrazinyl)-4-oxobutanoic acid?
The IUPAC name of (3S)-4-methoxy-3-(2-methylhydrazinyl)-4-oxobutanoic acid (CID 91193744) is (3S)-4-methoxy-3-(2-methylhydrazinyl)-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-methoxy-3-(2-methylhydrazinyl)-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-methoxy-3-(2-methylhydrazinyl)-4-oxobutanoic acid is CNN[C@@H](CC(=O)O)C(=O)OC.
What is the InChIKey of (3S)-4-methoxy-3-(2-methylhydrazinyl)-4-oxobutanoic acid?
The InChIKey is TTWORYSNKQLGJP-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H12N2O4/c1-7-8-4(3-5(9)10)6(11)12-2/h4,7-8H,3H2,1-2H3,(H,9,10)/t4-/m0/s1.
What are the key properties of (3S)-4-methoxy-3-(2-methylhydrazinyl)-4-oxobutanoic acid?
(3S)-4-methoxy-3-(2-methylhydrazinyl)-4-oxobutanoic acid has a molecular weight of 176.17 g/mol, XLogP of -1.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-methoxy-3-(2-methylhydrazinyl)-4-oxobutanoic acid is sourced from PubChem (CID 91193744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).