(2R)-2-methyl-3-[(E)-(4-methylphenyl)methylideneamino]oxypropanoic acid

C12H15NO3 — CID 11042278

IUPAC(2R)-2-methyl-3-[(E)-(4-methylphenyl)methylideneamino]oxypropanoic acid
SMILESCc1ccc(/C=N/OC[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C12H15NO3/c1-9-3-5-11(6-4-9)7-13-16-8-10(2)12(14)15/h3-7,10H,8H2,1-2H3,(H,14,15)/b13-7+/t10-/m1/s1
InChIKeyIFVKHELTIUESLX-SRMXYGTFSA-N
MW221.26 g/mol
LogP2.07
Rot. Bonds5

About (2R)-2-methyl-3-[(E)-(4-methylphenyl)methylideneamino]oxypropanoic acid

(2R)-2-methyl-3-[(E)-(4-methylphenyl)methylideneamino]oxypropanoic acid (PubChem CID 11042278) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is (2R)-2-methyl-3-[(E)-(4-methylphenyl)methylideneamino]oxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-methyl-3-[(E)-(4-methylphenyl)methylideneamino]oxypropanoic acid
PubChem CID11042278
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name(2R)-2-methyl-3-[(E)-(4-methylphenyl)methylideneamino]oxypropanoic acid
SMILESCc1ccc(/C=N/OC[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C12H15NO3/c1-9-3-5-11(6-4-9)7-13-16-8-10(2)12(14)15/h3-7,10H,8H2,1-2H3,(H,14,15)/b13-7+/t10-/m1/s1
InChIKeyIFVKHELTIUESLX-SRMXYGTFSA-N
XLogP2.07
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.07
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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Related Compounds

(2S)-3-[(E)-(3-chlorophenyl)methylideneamino]oxy-2-methylpropanoic acid
CID 11042891
methyl (2R)-3-[(E)-benzylideneamino]oxy-2-methylpropanoate
CID 10977007
methyl (2S)-2-methyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxypropanoate
CID 10913234
[(E)-(4-methylphenyl)methylideneamino] 4-methylpentanoate
CID 71531006
N-[2,6-di(propan-2-yl)phenyl]-2-[(Z)-(4-methylphenyl)methylideneamino]oxyacetamide
CID 7705493
(3R)-3-amino-4-[(E)-(4-fluorophenyl)methylideneamino]oxybutan-2-one
CID 172985909
N-(1-adamantyl)-2-[(Z)-(4-methylphenyl)methylideneamino]oxyacetamide
CID 7705203
N-(5-methyl-1,2-oxazol-3-yl)-2-[(Z)-(4-methylphenyl)methylideneamino]oxyacetamide
CID 7705533
4-[[2-[(Z)-(4-methylphenyl)methylideneamino]oxyacetyl]amino]benzamide
CID 7705350
N-(4-cyanophenyl)-2-[(Z)-(4-methylphenyl)methylideneamino]oxyacetamide
CID 7705396
N-[(4-methoxyphenyl)methyl]-2-[(Z)-(4-methylphenyl)methylideneamino]oxyacetamide
CID 7705410
N-(4-ethoxyphenyl)-2-[(Z)-(4-methylphenyl)methylideneamino]oxyacetamide
CID 7705393

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-3-[(E)-(4-methylphenyl)methylideneamino]oxypropanoic acid?
The IUPAC name of (2R)-2-methyl-3-[(E)-(4-methylphenyl)methylideneamino]oxypropanoic acid (CID 11042278) is (2R)-2-methyl-3-[(E)-(4-methylphenyl)methylideneamino]oxypropanoic acid.
What is the SMILES notation for (2R)-2-methyl-3-[(E)-(4-methylphenyl)methylideneamino]oxypropanoic acid?
The canonical SMILES for (2R)-2-methyl-3-[(E)-(4-methylphenyl)methylideneamino]oxypropanoic acid is Cc1ccc(/C=N/OC[C@@H](C)C(=O)O)cc1.
What is the InChIKey of (2R)-2-methyl-3-[(E)-(4-methylphenyl)methylideneamino]oxypropanoic acid?
The InChIKey is IFVKHELTIUESLX-SRMXYGTFSA-N. The full InChI is InChI=1S/C12H15NO3/c1-9-3-5-11(6-4-9)7-13-16-8-10(2)12(14)15/h3-7,10H,8H2,1-2H3,(H,14,15)/b13-7+/t10-/m1/s1.
What are the key properties of (2R)-2-methyl-3-[(E)-(4-methylphenyl)methylideneamino]oxypropanoic acid?
(2R)-2-methyl-3-[(E)-(4-methylphenyl)methylideneamino]oxypropanoic acid has a molecular weight of 221.26 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-3-[(E)-(4-methylphenyl)methylideneamino]oxypropanoic acid is sourced from PubChem (CID 11042278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).