(2S)-2-[(E)-butan-2-ylideneamino]oxy-2-phenylacetic acid

C12H15NO3 — CID 172965594

IUPAC(2S)-2-[(E)-butan-2-ylideneamino]oxy-2-phenylacetic acid
SMILESCC/C(C)=N/O[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C12H15NO3/c1-3-9(2)13-16-11(12(14)15)10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3,(H,14,15)/b13-9+/t11-/m0/s1
InChIKeyPCCNMSWJNZALGF-GJSJWPQCSA-N
MW221.26 g/mol
LogP2.61
Rot. Bonds5

About (2S)-2-[(E)-butan-2-ylideneamino]oxy-2-phenylacetic acid

(2S)-2-[(E)-butan-2-ylideneamino]oxy-2-phenylacetic acid (PubChem CID 172965594) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is (2S)-2-[(E)-butan-2-ylideneamino]oxy-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[(E)-butan-2-ylideneamino]oxy-2-phenylacetic acid
PubChem CID172965594
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name(2S)-2-[(E)-butan-2-ylideneamino]oxy-2-phenylacetic acid
SMILESCC/C(C)=N/O[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C12H15NO3/c1-3-9(2)13-16-11(12(14)15)10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3,(H,14,15)/b13-9+/t11-/m0/s1
InChIKeyPCCNMSWJNZALGF-GJSJWPQCSA-N
XLogP2.61
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 ≤ 52.61
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'}

Analyze (2S)-2-[(E)-butan-2-ylideneamino]oxy-2-phenylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-oxo-1-phenylbutyl) propanoate
CID 102378018
CID 6328799
CID 6328799
2-[butyl(hydroxy)phosphoryl]oxy-2-phenylacetic acid
CID 18472838
(E)-N-triphenylsilyloxybutan-2-imine
CID 87078861
ethyl (2S)-2-[(1S)-2-ethoxy-2-oxo-1-phenylethoxy]-2-phenylacetate
CID 129391195
acetyl (2R)-2-acetyloxy-2-phenylacetate
CID 57080873
2-(3-ethoxyphenoxy)-2-phenylacetic acid
CID 62338438
(2R)-3-ethyl-2-phenylpentanoic acid
CID 124511908
1-fluoro-1-phenylbutan-2-one
CID 90470836
(2R)-2-(4-acetylphenoxy)-2-phenylacetic acid
CID 7062308
(2S)-2-(1-phenylpropylamino)propanoic acid
CID 90916236
2-[(2-ethoxy-2-phenylacetyl)-methylamino]propanoic acid
CID 119359065

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(E)-butan-2-ylideneamino]oxy-2-phenylacetic acid?
The IUPAC name of (2S)-2-[(E)-butan-2-ylideneamino]oxy-2-phenylacetic acid (CID 172965594) is (2S)-2-[(E)-butan-2-ylideneamino]oxy-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[(E)-butan-2-ylideneamino]oxy-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[(E)-butan-2-ylideneamino]oxy-2-phenylacetic acid is CC/C(C)=N/O[C@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-[(E)-butan-2-ylideneamino]oxy-2-phenylacetic acid?
The InChIKey is PCCNMSWJNZALGF-GJSJWPQCSA-N. The full InChI is InChI=1S/C12H15NO3/c1-3-9(2)13-16-11(12(14)15)10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3,(H,14,15)/b13-9+/t11-/m0/s1.
What are the key properties of (2S)-2-[(E)-butan-2-ylideneamino]oxy-2-phenylacetic acid?
(2S)-2-[(E)-butan-2-ylideneamino]oxy-2-phenylacetic acid has a molecular weight of 221.26 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(E)-butan-2-ylideneamino]oxy-2-phenylacetic acid is sourced from PubChem (CID 172965594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).