(3S,4E)-4-methoxyimino-3-methylbutanoic acid

C6H11NO3 — CID 88961174

IUPAC(3S,4E)-4-methoxyimino-3-methylbutanoic acid
SMILESCO/N=C/[C@@H](C)CC(=O)O
InChIInChI=1S/C6H11NO3/c1-5(3-6(8)9)4-7-10-2/h4-5H,3H2,1-2H3,(H,8,9)/b7-4+/t5-/m0/s1
InChIKeyFTBJTEOIUZAPES-JFOSTXJFSA-N
MW145.16 g/mol
LogP0.73
Rot. Bonds4

About (3S,4E)-4-methoxyimino-3-methylbutanoic acid

(3S,4E)-4-methoxyimino-3-methylbutanoic acid (PubChem CID 88961174) has the molecular formula C6H11NO3 and a molecular weight of 145.16 g/mol. Its IUPAC name is (3S,4E)-4-methoxyimino-3-methylbutanoic acid.

Molecular Properties

Compound Name(3S,4E)-4-methoxyimino-3-methylbutanoic acid
PubChem CID88961174
Molecular FormulaC6H11NO3
Molecular Weight145.16 g/mol
Exact Mass145.07
IUPAC Name(3S,4E)-4-methoxyimino-3-methylbutanoic acid
SMILESCO/N=C/[C@@H](C)CC(=O)O
InChIInChI=1S/C6H11NO3/c1-5(3-6(8)9)4-7-10-2/h4-5H,3H2,1-2H3,(H,8,9)/b7-4+/t5-/m0/s1
InChIKeyFTBJTEOIUZAPES-JFOSTXJFSA-N
XLogP0.73
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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,4E)-4-methoxyimino-3-methylbutanoic acid?
The IUPAC name of (3S,4E)-4-methoxyimino-3-methylbutanoic acid (CID 88961174) is (3S,4E)-4-methoxyimino-3-methylbutanoic acid.
What is the SMILES notation for (3S,4E)-4-methoxyimino-3-methylbutanoic acid?
The canonical SMILES for (3S,4E)-4-methoxyimino-3-methylbutanoic acid is CO/N=C/[C@@H](C)CC(=O)O.
What is the InChIKey of (3S,4E)-4-methoxyimino-3-methylbutanoic acid?
The InChIKey is FTBJTEOIUZAPES-JFOSTXJFSA-N. The full InChI is InChI=1S/C6H11NO3/c1-5(3-6(8)9)4-7-10-2/h4-5H,3H2,1-2H3,(H,8,9)/b7-4+/t5-/m0/s1.
What are the key properties of (3S,4E)-4-methoxyimino-3-methylbutanoic acid?
(3S,4E)-4-methoxyimino-3-methylbutanoic acid has a molecular weight of 145.16 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4E)-4-methoxyimino-3-methylbutanoic acid is sourced from PubChem (CID 88961174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).