methyl (2R)-2-di(propan-2-yloxy)phosphoryl-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate

C17H25F3NO7PS — CID 28887754

IUPACmethyl (2R)-2-di(propan-2-yloxy)phosphoryl-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)[C@](NS(=O)(=O)c1ccc(C)cc1)(C(F)(F)F)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C17H25F3NO7PS/c1-11(2)27-29(23,28-12(3)4)16(15(22)26-6,17(18,19)20)21-30(24,25)14-9-7-13(5)8-10-14/h7-12,21H,1-6H3/t16-/m1/s1
InChIKeyPEIZIBNZWUWKPI-MRXNPFEDSA-N
MW475.42 g/mol
LogP3.75
Rot. Bonds9

About methyl (2R)-2-di(propan-2-yloxy)phosphoryl-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate

methyl (2R)-2-di(propan-2-yloxy)phosphoryl-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 28887754) has the molecular formula C17H25F3NO7PS and a molecular weight of 475.42 g/mol. Its IUPAC name is methyl (2R)-2-di(propan-2-yloxy)phosphoryl-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-di(propan-2-yloxy)phosphoryl-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID28887754
Molecular FormulaC17H25F3NO7PS
Molecular Weight475.42 g/mol
Exact Mass475.10
IUPAC Namemethyl (2R)-2-di(propan-2-yloxy)phosphoryl-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)[C@](NS(=O)(=O)c1ccc(C)cc1)(C(F)(F)F)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C17H25F3NO7PS/c1-11(2)27-29(23,28-12(3)4)16(15(22)26-6,17(18,19)20)21-30(24,25)14-9-7-13(5)8-10-14/h7-12,21H,1-6H3/t16-/m1/s1
InChIKeyPEIZIBNZWUWKPI-MRXNPFEDSA-N
XLogP3.75
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.42
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-di(propan-2-yloxy)phosphoryl-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate 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

ethyl (2R)-2-(benzenesulfonamido)-2-di(propan-2-yloxy)phosphoryl-3,3,3-trifluoropropanoate
CID 7164469
ethyl 2-bis(ethylperoxy)phosphoryl-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 91872802
methyl 4-methyl-2-[(4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)pentanoate
CID 135283055
methyl (2S)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]-2-[[[(1R)-1-phenylethyl]amino]methyl]propanoate
CID 134835567
ethyl 2-[(4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)butanoate
CID 5248244
ethyl (2R)-2-benzamido-2-di(propan-2-yloxy)phosphoryl-3,3,3-trifluoropropanoate
CID 7037347
4-methyl-N-[1,1,1-trifluoro-2-(hydroxymethyl)-4-methylpentan-2-yl]benzenesulfonamide
CID 135282079
methyl 2-iodo-2-methyl-3-(4-methylphenyl)sulfonylpropanoate
CID 14112888
N-[(2S)-4-dimethoxyphosphoryl-3-oxobutan-2-yl]-4-methylbenzenesulfonamide
CID 101353551
dimethyl 2-[(2R)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propyl]propanedioate
CID 102462880
N-(1-methoxy-2-methylpropan-2-yl)-4-methylbenzenesulfonamide
CID 869818
4-methyl-N-[(2S)-1,1,1-trifluoro-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide
CID 53309012

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-di(propan-2-yloxy)phosphoryl-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of methyl (2R)-2-di(propan-2-yloxy)phosphoryl-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate (CID 28887754) is methyl (2R)-2-di(propan-2-yloxy)phosphoryl-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl (2R)-2-di(propan-2-yloxy)phosphoryl-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl (2R)-2-di(propan-2-yloxy)phosphoryl-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate is COC(=O)[C@](NS(=O)(=O)c1ccc(C)cc1)(C(F)(F)F)P(=O)(OC(C)C)OC(C)C.
What is the InChIKey of methyl (2R)-2-di(propan-2-yloxy)phosphoryl-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is PEIZIBNZWUWKPI-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H25F3NO7PS/c1-11(2)27-29(23,28-12(3)4)16(15(22)26-6,17(18,19)20)21-30(24,25)14-9-7-13(5)8-10-14/h7-12,21H,1-6H3/t16-/m1/s1.
What are the key properties of methyl (2R)-2-di(propan-2-yloxy)phosphoryl-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate?
methyl (2R)-2-di(propan-2-yloxy)phosphoryl-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 475.42 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-di(propan-2-yloxy)phosphoryl-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 28887754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).