(3S,4E)-4-methoxyimino-3-(methylamino)butanoic acid

C6H12N2O3 — CID 59947816

IUPAC(3S,4E)-4-methoxyimino-3-(methylamino)butanoic acid
SMILESCN[C@H](/C=N/OC)CC(=O)O
InChIInChI=1S/C6H12N2O3/c1-7-5(3-6(9)10)4-8-11-2/h4-5,7H,3H2,1-2H3,(H,9,10)/b8-4+/t5-/m0/s1
InChIKeyKVODPUOYOIQKHX-YEXRNYGCSA-N
MW160.17 g/mol
LogP-0.32
Rot. Bonds5

About (3S,4E)-4-methoxyimino-3-(methylamino)butanoic acid

(3S,4E)-4-methoxyimino-3-(methylamino)butanoic acid (PubChem CID 59947816) has the molecular formula C6H12N2O3 and a molecular weight of 160.17 g/mol. Its IUPAC name is (3S,4E)-4-methoxyimino-3-(methylamino)butanoic acid.

Molecular Properties

Compound Name(3S,4E)-4-methoxyimino-3-(methylamino)butanoic acid
PubChem CID59947816
Molecular FormulaC6H12N2O3
Molecular Weight160.17 g/mol
Exact Mass160.08
IUPAC Name(3S,4E)-4-methoxyimino-3-(methylamino)butanoic acid
SMILESCN[C@H](/C=N/OC)CC(=O)O
InChIInChI=1S/C6H12N2O3/c1-7-5(3-6(9)10)4-8-11-2/h4-5,7H,3H2,1-2H3,(H,9,10)/b8-4+/t5-/m0/s1
InChIKeyKVODPUOYOIQKHX-YEXRNYGCSA-N
XLogP-0.32
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(methylamino)butanoic acid?
The IUPAC name of (3S,4E)-4-methoxyimino-3-(methylamino)butanoic acid (CID 59947816) is (3S,4E)-4-methoxyimino-3-(methylamino)butanoic acid.
What is the SMILES notation for (3S,4E)-4-methoxyimino-3-(methylamino)butanoic acid?
The canonical SMILES for (3S,4E)-4-methoxyimino-3-(methylamino)butanoic acid is CN[C@H](/C=N/OC)CC(=O)O.
What is the InChIKey of (3S,4E)-4-methoxyimino-3-(methylamino)butanoic acid?
The InChIKey is KVODPUOYOIQKHX-YEXRNYGCSA-N. The full InChI is InChI=1S/C6H12N2O3/c1-7-5(3-6(9)10)4-8-11-2/h4-5,7H,3H2,1-2H3,(H,9,10)/b8-4+/t5-/m0/s1.
What are the key properties of (3S,4E)-4-methoxyimino-3-(methylamino)butanoic acid?
(3S,4E)-4-methoxyimino-3-(methylamino)butanoic acid has a molecular weight of 160.17 g/mol, XLogP of -0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4E)-4-methoxyimino-3-(methylamino)butanoic acid is sourced from PubChem (CID 59947816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).