3-hydroxy-3-methyl-2-(phenylmethoxyamino)butanoic acid

C12H17NO4 — CID 175063252

IUPAC3-hydroxy-3-methyl-2-(phenylmethoxyamino)butanoic acid
SMILESCC(C)(O)C(NOCc1ccccc1)C(=O)O
InChIInChI=1S/C12H17NO4/c1-12(2,16)10(11(14)15)13-17-8-9-6-4-3-5-7-9/h3-7,10,13,16H,8H2,1-2H3,(H,14,15)
InChIKeyYZLCNJHKRWVOJX-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.93
Rot. Bonds6

About 3-hydroxy-3-methyl-2-(phenylmethoxyamino)butanoic acid

3-hydroxy-3-methyl-2-(phenylmethoxyamino)butanoic acid (PubChem CID 175063252) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-2-(phenylmethoxyamino)butanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-methyl-2-(phenylmethoxyamino)butanoic acid
PubChem CID175063252
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name3-hydroxy-3-methyl-2-(phenylmethoxyamino)butanoic acid
SMILESCC(C)(O)C(NOCc1ccccc1)C(=O)O
InChIInChI=1S/C12H17NO4/c1-12(2,16)10(11(14)15)13-17-8-9-6-4-3-5-7-9/h3-7,10,13,16H,8H2,1-2H3,(H,14,15)
InChIKeyYZLCNJHKRWVOJX-UHFFFAOYSA-N
XLogP0.93
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-(phenylmethoxyamino)butanoate
CID 13184090
ethyl (2S)-2-(phenylmethoxyamino)propanoate
CID 100999718
3-methyl-4-oxo-2-(phenylmethoxyamino)butanoic acid
CID 174388539
ethyl 3-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 57331908
(2S)-3-phenyl-2-[[(2S)-2-(phenylmethoxyamino)propanoyl]amino]propanoic acid
CID 142703988
3-methyl-2-(phenylmethoxycarbonylamino)-3-sulfanylbutanoic acid
CID 19702969
benzyl 2-tert-butyl-3,3-dimethylbutanoate
CID 130279218
2-chloro-2-methyl-N-phenylmethoxypropanamide
CID 141458556
2-methyl-3-(phenylmethoxyamino)propanoic acid
CID 21019710
N-phenyl-2-(phenylmethoxyamino)propanamide
CID 60682905
3,3-dimethyl-2-phenylmethoxycarbonylbutanoic acid
CID 22111780
1-(phenylmethoxyamino)ethylphosphonous acid
CID 19880141

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-2-(phenylmethoxyamino)butanoic acid?
The IUPAC name of 3-hydroxy-3-methyl-2-(phenylmethoxyamino)butanoic acid (CID 175063252) is 3-hydroxy-3-methyl-2-(phenylmethoxyamino)butanoic acid.
What is the SMILES notation for 3-hydroxy-3-methyl-2-(phenylmethoxyamino)butanoic acid?
The canonical SMILES for 3-hydroxy-3-methyl-2-(phenylmethoxyamino)butanoic acid is CC(C)(O)C(NOCc1ccccc1)C(=O)O.
What is the InChIKey of 3-hydroxy-3-methyl-2-(phenylmethoxyamino)butanoic acid?
The InChIKey is YZLCNJHKRWVOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-12(2,16)10(11(14)15)13-17-8-9-6-4-3-5-7-9/h3-7,10,13,16H,8H2,1-2H3,(H,14,15).
What are the key properties of 3-hydroxy-3-methyl-2-(phenylmethoxyamino)butanoic acid?
3-hydroxy-3-methyl-2-(phenylmethoxyamino)butanoic acid has a molecular weight of 239.27 g/mol, XLogP of 0.93, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-2-(phenylmethoxyamino)butanoic acid is sourced from PubChem (CID 175063252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).