3-methyl-4-oxo-2-(phenylmethoxyamino)butanoic acid

C12H15NO4 — CID 174388539

IUPAC3-methyl-4-oxo-2-(phenylmethoxyamino)butanoic acid
SMILESCC(C=O)C(NOCc1ccccc1)C(=O)O
InChIInChI=1S/C12H15NO4/c1-9(7-14)11(12(15)16)13-17-8-10-5-3-2-4-6-10/h2-7,9,11,13H,8H2,1H3,(H,15,16)
InChIKeyVZYBUFAXBYSRPJ-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.00
Rot. Bonds7

About 3-methyl-4-oxo-2-(phenylmethoxyamino)butanoic acid

3-methyl-4-oxo-2-(phenylmethoxyamino)butanoic acid (PubChem CID 174388539) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 3-methyl-4-oxo-2-(phenylmethoxyamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-4-oxo-2-(phenylmethoxyamino)butanoic acid
PubChem CID174388539
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name3-methyl-4-oxo-2-(phenylmethoxyamino)butanoic acid
SMILESCC(C=O)C(NOCc1ccccc1)C(=O)O
InChIInChI=1S/C12H15NO4/c1-9(7-14)11(12(15)16)13-17-8-10-5-3-2-4-6-10/h2-7,9,11,13H,8H2,1H3,(H,15,16)
InChIKeyVZYBUFAXBYSRPJ-UHFFFAOYSA-N
XLogP1.00
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-methyl-4-oxo-2-(phenylmethoxyamino)butanoic 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

(2S)-1-dichlorophosphoryl-3-methyl-2-(phenylmethoxyamino)butan-1-one
CID 141239540
3-hydroxy-3-methyl-2-(phenylmethoxyamino)butanoic acid
CID 175063252
benzyl 3-(phenylmethoxyamino)butanoate
CID 13184090
ethyl (2S)-2-(phenylmethoxyamino)propanoate
CID 100999718
2-methyl-3-(phenylmethoxyamino)propanoic acid
CID 21019710
N-phenyl-2-(phenylmethoxyamino)propanamide
CID 60682905
1-(phenylmethoxyamino)ethylphosphonous acid
CID 19880141
4-phenyl-N-phenylmethoxybutan-2-amine
CID 82709894
(2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxyamino)propanoyl]amino]propanoic acid
CID 142703988
(2R)-2-amino-N-phenylmethoxypropanamide
CID 54406296
2-[1-(phenylmethoxyamino)ethyl]benzene-1,3-diol
CID 107711187
2-hydroxy-5-methyl-N-phenylmethoxyhexanamide
CID 174417075

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxo-2-(phenylmethoxyamino)butanoic acid?
The IUPAC name of 3-methyl-4-oxo-2-(phenylmethoxyamino)butanoic acid (CID 174388539) is 3-methyl-4-oxo-2-(phenylmethoxyamino)butanoic acid.
What is the SMILES notation for 3-methyl-4-oxo-2-(phenylmethoxyamino)butanoic acid?
The canonical SMILES for 3-methyl-4-oxo-2-(phenylmethoxyamino)butanoic acid is CC(C=O)C(NOCc1ccccc1)C(=O)O.
What is the InChIKey of 3-methyl-4-oxo-2-(phenylmethoxyamino)butanoic acid?
The InChIKey is VZYBUFAXBYSRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-9(7-14)11(12(15)16)13-17-8-10-5-3-2-4-6-10/h2-7,9,11,13H,8H2,1H3,(H,15,16).
What are the key properties of 3-methyl-4-oxo-2-(phenylmethoxyamino)butanoic acid?
3-methyl-4-oxo-2-(phenylmethoxyamino)butanoic acid has a molecular weight of 237.25 g/mol, XLogP of 1.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxo-2-(phenylmethoxyamino)butanoic acid is sourced from PubChem (CID 174388539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).