3-[(E)-2-methylpropylideneamino]oxypropanoic acid

C7H13NO3 — CID 146240209

IUPAC3-[(E)-2-methylpropylideneamino]oxypropanoic acid
SMILESCC(C)/C=N/OCCC(=O)O
InChIInChI=1S/C7H13NO3/c1-6(2)5-8-11-4-3-7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10)/b8-5+
InChIKeyNQGBPYLYOKNWKX-VMPITWQZSA-N
MW159.18 g/mol
LogP1.12
Rot. Bonds5

About 3-[(E)-2-methylpropylideneamino]oxypropanoic acid

3-[(E)-2-methylpropylideneamino]oxypropanoic acid (PubChem CID 146240209) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is 3-[(E)-2-methylpropylideneamino]oxypropanoic acid.

Molecular Properties

Compound Name3-[(E)-2-methylpropylideneamino]oxypropanoic acid
PubChem CID146240209
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Name3-[(E)-2-methylpropylideneamino]oxypropanoic acid
SMILESCC(C)/C=N/OCCC(=O)O
InChIInChI=1S/C7H13NO3/c1-6(2)5-8-11-4-3-7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10)/b8-5+
InChIKeyNQGBPYLYOKNWKX-VMPITWQZSA-N
XLogP1.12
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-2-ethylbutylideneamino]oxypropanoic acid
CID 14641204
3-[(E)-cyclobutylmethylideneamino]oxypropanoic acid
CID 44280453
4-methyl-5H-1,2-oxazole-4-carboxylic acid
CID 20523652
3-Propoxyiminopropanoic acid
CID 87893749
diethyl 2-[(Z)-hydroxyiminomethyl]propanedioate
CID 88609045
5-Methyl-4,5-dihydro-1,2-oxazole-4-carboxylic acid
CID 141581835
3-Methoxyimino-2-methylpropanoic acid
CID 143039896
3-[(Z)-ethylideneamino]oxypropanoic acid
CID 145139886
4,5-Dihydro-1,2-oxazole-4-carboxylic acid
CID 145560728
2-(2-Methoxyiminoethyl)propanedioic acid
CID 149961177
3-(1-Hydroxyiminopropan-2-ylideneamino)oxypropanoic acid
CID 173206691
3-Ethoxyiminopropanoic acid;hydrochloride
CID 174972705

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-methylpropylideneamino]oxypropanoic acid?
The IUPAC name of 3-[(E)-2-methylpropylideneamino]oxypropanoic acid (CID 146240209) is 3-[(E)-2-methylpropylideneamino]oxypropanoic acid.
What is the SMILES notation for 3-[(E)-2-methylpropylideneamino]oxypropanoic acid?
The canonical SMILES for 3-[(E)-2-methylpropylideneamino]oxypropanoic acid is CC(C)/C=N/OCCC(=O)O.
What is the InChIKey of 3-[(E)-2-methylpropylideneamino]oxypropanoic acid?
The InChIKey is NQGBPYLYOKNWKX-VMPITWQZSA-N. The full InChI is InChI=1S/C7H13NO3/c1-6(2)5-8-11-4-3-7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10)/b8-5+.
What are the key properties of 3-[(E)-2-methylpropylideneamino]oxypropanoic acid?
3-[(E)-2-methylpropylideneamino]oxypropanoic acid has a molecular weight of 159.18 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-methylpropylideneamino]oxypropanoic acid is sourced from PubChem (CID 146240209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).