methyl (2S)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]-2-[[[(1R)-1-phenylethyl]amino]methyl]propanoate

C20H23F3N2O4S — CID 134835567

IUPACmethyl (2S)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]-2-[[[(1R)-1-phenylethyl]amino]methyl]propanoate
SMILESCOC(=O)[C@](CN[C@H](C)c1ccccc1)(NS(=O)(=O)c1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C20H23F3N2O4S/c1-14-9-11-17(12-10-14)30(27,28)25-19(18(26)29-3,20(21,22)23)13-24-15(2)16-7-5-4-6-8-16/h4-12,15,24-25H,13H2,1-3H3/t15-,19+/m1/s1
InChIKeyPHVASGDTNXBETK-BEFAXECRSA-N
MW444.48 g/mol
LogP3.10
Rot. Bonds8

About methyl (2S)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]-2-[[[(1R)-1-phenylethyl]amino]methyl]propanoate

methyl (2S)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]-2-[[[(1R)-1-phenylethyl]amino]methyl]propanoate (PubChem CID 134835567) has the molecular formula C20H23F3N2O4S and a molecular weight of 444.48 g/mol. Its IUPAC name is methyl (2S)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]-2-[[[(1R)-1-phenylethyl]amino]methyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]-2-[[[(1R)-1-phenylethyl]amino]methyl]propanoate
PubChem CID134835567
Molecular FormulaC20H23F3N2O4S
Molecular Weight444.48 g/mol
Exact Mass444.13
IUPAC Namemethyl (2S)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]-2-[[[(1R)-1-phenylethyl]amino]methyl]propanoate
SMILESCOC(=O)[C@](CN[C@H](C)c1ccccc1)(NS(=O)(=O)c1ccc(C)cc1)C(F)(F)F
InChIInChI=1S/C20H23F3N2O4S/c1-14-9-11-17(12-10-14)30(27,28)25-19(18(26)29-3,20(21,22)23)13-24-15(2)16-7-5-4-6-8-16/h4-12,15,24-25H,13H2,1-3H3/t15-,19+/m1/s1
InChIKeyPHVASGDTNXBETK-BEFAXECRSA-N
XLogP3.10
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]-2-[[[(1R)-1-phenylethyl]amino]methyl]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

methyl 4-methyl-2-[(4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)pentanoate
CID 135283055
ethyl 2-[(4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)butanoate
CID 5248244
ethyl (2S)-2-(benzylsulfanylmethyl)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 101442419
methyl 2-hydroxy-2-methyl-3-(1-phenylethylamino)propanoate
CID 104643578
ethyl 3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]-2-phenylmethoxypropanoate
CID 3567506
methyl (2R)-2-di(propan-2-yloxy)phosphoryl-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 28887754
(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(1R)-1-phenylethyl]pentanamide
CID 126339303
4-methyl-N-[2-phenyl-3-(trifluoromethyl)but-3-enyl]benzenesulfonamide
CID 162540052
methyl 2-(benzenesulfonamido)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]propanoate
CID 3464263
methyl (E)-2-[(4-methylphenyl)sulfonylamino]-2,5-diphenylpent-4-enoate
CID 101398756
4-methyl-N-(1,1,1-trifluoro-2-phenylpropan-2-yl)benzenesulfonamide
CID 75458388
(2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(1S)-1-phenylethyl]butanamide
CID 25496727

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]-2-[[[(1R)-1-phenylethyl]amino]methyl]propanoate?
The IUPAC name of methyl (2S)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]-2-[[[(1R)-1-phenylethyl]amino]methyl]propanoate (CID 134835567) is methyl (2S)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]-2-[[[(1R)-1-phenylethyl]amino]methyl]propanoate.
What is the SMILES notation for methyl (2S)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]-2-[[[(1R)-1-phenylethyl]amino]methyl]propanoate?
The canonical SMILES for methyl (2S)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]-2-[[[(1R)-1-phenylethyl]amino]methyl]propanoate is COC(=O)[C@](CN[C@H](C)c1ccccc1)(NS(=O)(=O)c1ccc(C)cc1)C(F)(F)F.
What is the InChIKey of methyl (2S)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]-2-[[[(1R)-1-phenylethyl]amino]methyl]propanoate?
The InChIKey is PHVASGDTNXBETK-BEFAXECRSA-N. The full InChI is InChI=1S/C20H23F3N2O4S/c1-14-9-11-17(12-10-14)30(27,28)25-19(18(26)29-3,20(21,22)23)13-24-15(2)16-7-5-4-6-8-16/h4-12,15,24-25H,13H2,1-3H3/t15-,19+/m1/s1.
What are the key properties of methyl (2S)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]-2-[[[(1R)-1-phenylethyl]amino]methyl]propanoate?
methyl (2S)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]-2-[[[(1R)-1-phenylethyl]amino]methyl]propanoate has a molecular weight of 444.48 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]-2-[[[(1R)-1-phenylethyl]amino]methyl]propanoate is sourced from PubChem (CID 134835567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).