2-[(E)-(3-methyl-3-phenylbutan-2-ylidene)amino]oxyacetic acid

C13H17NO3 — CID 167352407

IUPAC2-[(E)-(3-methyl-3-phenylbutan-2-ylidene)amino]oxyacetic acid
SMILESC/C(=N\OCC(=O)O)C(C)(C)c1ccccc1
InChIInChI=1S/C13H17NO3/c1-10(14-17-9-12(15)16)13(2,3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,15,16)/b14-10+
InChIKeyCJSSIRPOLKUEIW-GXDHUFHOSA-N
MW235.28 g/mol
LogP2.44
Rot. Bonds5

About 2-[(E)-(3-methyl-3-phenylbutan-2-ylidene)amino]oxyacetic acid

2-[(E)-(3-methyl-3-phenylbutan-2-ylidene)amino]oxyacetic acid (PubChem CID 167352407) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-[(E)-(3-methyl-3-phenylbutan-2-ylidene)amino]oxyacetic acid.

Molecular Properties

Compound Name2-[(E)-(3-methyl-3-phenylbutan-2-ylidene)amino]oxyacetic acid
PubChem CID167352407
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-[(E)-(3-methyl-3-phenylbutan-2-ylidene)amino]oxyacetic acid
SMILESC/C(=N\OCC(=O)O)C(C)(C)c1ccccc1
InChIInChI=1S/C13H17NO3/c1-10(14-17-9-12(15)16)13(2,3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,15,16)/b14-10+
InChIKeyCJSSIRPOLKUEIW-GXDHUFHOSA-N
XLogP2.44
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.44
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

2-[(E)-[4-[4-[2-(deuterioamino)-2-oxoethyl]phenyl]-3-methyl-3-phenylbutan-2-ylidene]amino]oxyacetic acid
CID 167352428
2-(1,3-diphenylpropan-2-ylideneamino)oxyacetic acid
CID 12642600
2-[(Z)-1-phenylbutan-2-ylideneamino]oxyacetic acid
CID 79007723
[(E)-[3-methyl-3-(4-phenylsulfanylphenyl)butan-2-ylidene]amino] benzoate
CID 89076645
2-[(E)-[3-[tert-butyl(dimethyl)silyl]-2,2-dimethyl-1-phenylpropylidene]amino]oxyacetic acid
CID 154620555
magnesium;hydride;2-methyl-2-phenylpropanoic acid
CID 174669783
2-(1-pyridin-4-ylethylideneamino)oxyacetic acid
CID 77013247
2-methyl-2-phenylpropanoyl isothiocyanate
CID 43514631
magnesium bis(2-methyl-2-phenylpropanoate)
CID 141248278
sodium 2-methyl-2-phenylpropanoate
CID 141248267
CID 91481469
CID 91481469
2-[1-(2,5-dimethylphenyl)ethylideneamino]oxyacetic acid
CID 77013314

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(3-methyl-3-phenylbutan-2-ylidene)amino]oxyacetic acid?
The IUPAC name of 2-[(E)-(3-methyl-3-phenylbutan-2-ylidene)amino]oxyacetic acid (CID 167352407) is 2-[(E)-(3-methyl-3-phenylbutan-2-ylidene)amino]oxyacetic acid.
What is the SMILES notation for 2-[(E)-(3-methyl-3-phenylbutan-2-ylidene)amino]oxyacetic acid?
The canonical SMILES for 2-[(E)-(3-methyl-3-phenylbutan-2-ylidene)amino]oxyacetic acid is C/C(=N\OCC(=O)O)C(C)(C)c1ccccc1.
What is the InChIKey of 2-[(E)-(3-methyl-3-phenylbutan-2-ylidene)amino]oxyacetic acid?
The InChIKey is CJSSIRPOLKUEIW-GXDHUFHOSA-N. The full InChI is InChI=1S/C13H17NO3/c1-10(14-17-9-12(15)16)13(2,3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,15,16)/b14-10+.
What are the key properties of 2-[(E)-(3-methyl-3-phenylbutan-2-ylidene)amino]oxyacetic acid?
2-[(E)-(3-methyl-3-phenylbutan-2-ylidene)amino]oxyacetic acid has a molecular weight of 235.28 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(3-methyl-3-phenylbutan-2-ylidene)amino]oxyacetic acid is sourced from PubChem (CID 167352407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).