(1-methoxy-3-methyl-1-oxo-3-phenylbutan-2-yl)phosphonic acid

C12H17O5P — CID 57196797

IUPAC(1-methoxy-3-methyl-1-oxo-3-phenylbutan-2-yl)phosphonic acid
SMILESCOC(=O)C(C(C)(C)c1ccccc1)P(=O)(O)O
InChIInChI=1S/C12H17O5P/c1-12(2,9-7-5-4-6-8-9)10(11(13)17-3)18(14,15)16/h4-8,10H,1-3H3,(H2,14,15,16)
InChIKeyUMMCUFFMROZKIA-UHFFFAOYSA-N
MW272.24 g/mol
LogP1.68
Rot. Bonds4

About (1-methoxy-3-methyl-1-oxo-3-phenylbutan-2-yl)phosphonic acid

(1-methoxy-3-methyl-1-oxo-3-phenylbutan-2-yl)phosphonic acid (PubChem CID 57196797) has the molecular formula C12H17O5P and a molecular weight of 272.24 g/mol. Its IUPAC name is (1-methoxy-3-methyl-1-oxo-3-phenylbutan-2-yl)phosphonic acid.

Molecular Properties

Compound Name(1-methoxy-3-methyl-1-oxo-3-phenylbutan-2-yl)phosphonic acid
PubChem CID57196797
Molecular FormulaC12H17O5P
Molecular Weight272.24 g/mol
Exact Mass272.08
IUPAC Name(1-methoxy-3-methyl-1-oxo-3-phenylbutan-2-yl)phosphonic acid
SMILESCOC(=O)C(C(C)(C)c1ccccc1)P(=O)(O)O
InChIInChI=1S/C12H17O5P/c1-12(2,9-7-5-4-6-8-9)10(11(13)17-3)18(14,15)16/h4-8,10H,1-3H3,(H2,14,15,16)
InChIKeyUMMCUFFMROZKIA-UHFFFAOYSA-N
XLogP1.68
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.24
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (1-methoxy-3-methyl-1-oxo-3-phenylbutan-2-yl)phosphonic 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

methyl 3-amino-2-hydroxy-3-phenylbutanoate
CID 74334118
methyl 2-hydroxy-3-phenoxy-3-phenylbutanoate
CID 15766824
[5-methoxy-2,5-dioxo-4-(tritylamino)pentyl]phosphonic acid
CID 23187092
methyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoate
CID 58650477
methyl 3,3,3-triphenyl-2-sulfanylpropanoate
CID 54400813
2-methoxy-2-phenylpropanehydrazide
CID 138489021
methyl 2-amino-4,4-difluoro-4-phenylbutanoate
CID 66940111
(3S)-3-amino-4-methyl-4-phenylpentan-2-one
CID 138709724
methyl (2R,3S)-2-amino-3-hydroxybutanoate;trimethoxymethylbenzene
CID 91264746
methyl (2R)-2-(1-hydroxy-1-phenylethyl)but-3-enoate
CID 134993343
N-methoxy-2-methyl-2-phenylpropanamide
CID 60717949
methyl (2R)-2-amino-2-phenylpropanoate;hydrochloride
CID 141027321

Frequently Asked Questions

What is the IUPAC name of (1-methoxy-3-methyl-1-oxo-3-phenylbutan-2-yl)phosphonic acid?
The IUPAC name of (1-methoxy-3-methyl-1-oxo-3-phenylbutan-2-yl)phosphonic acid (CID 57196797) is (1-methoxy-3-methyl-1-oxo-3-phenylbutan-2-yl)phosphonic acid.
What is the SMILES notation for (1-methoxy-3-methyl-1-oxo-3-phenylbutan-2-yl)phosphonic acid?
The canonical SMILES for (1-methoxy-3-methyl-1-oxo-3-phenylbutan-2-yl)phosphonic acid is COC(=O)C(C(C)(C)c1ccccc1)P(=O)(O)O.
What is the InChIKey of (1-methoxy-3-methyl-1-oxo-3-phenylbutan-2-yl)phosphonic acid?
The InChIKey is UMMCUFFMROZKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17O5P/c1-12(2,9-7-5-4-6-8-9)10(11(13)17-3)18(14,15)16/h4-8,10H,1-3H3,(H2,14,15,16).
What are the key properties of (1-methoxy-3-methyl-1-oxo-3-phenylbutan-2-yl)phosphonic acid?
(1-methoxy-3-methyl-1-oxo-3-phenylbutan-2-yl)phosphonic acid has a molecular weight of 272.24 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxy-3-methyl-1-oxo-3-phenylbutan-2-yl)phosphonic acid is sourced from PubChem (CID 57196797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).