ethyl (2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoate

C23H27F4NO4S — CID 25228477

IUPACethyl (2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoate
SMILESCCOC(=O)[C@H](CC(C)(C)F)N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F
InChIInChI=1S/C23H27F4NO4S/c1-5-32-21(29)19(14-22(2,3)24)28-20(23(25,26)27)17-8-6-15(7-9-17)16-10-12-18(13-11-16)33(4,30)31/h6-13,19-20,28H,5,14H2,1-4H3/t19-,20-/m0/s1
InChIKeyGVTNHAWCSUOFLS-PMACEKPBSA-N
MW489.53 g/mol
LogP5.02
Rot. Bonds9

About ethyl (2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoate

ethyl (2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoate (PubChem CID 25228477) has the molecular formula C23H27F4NO4S and a molecular weight of 489.53 g/mol. Its IUPAC name is ethyl (2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoate.

Molecular Properties

Compound Nameethyl (2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoate
PubChem CID25228477
Molecular FormulaC23H27F4NO4S
Molecular Weight489.53 g/mol
Exact Mass489.16
IUPAC Nameethyl (2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoate
SMILESCCOC(=O)[C@H](CC(C)(C)F)N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F
InChIInChI=1S/C23H27F4NO4S/c1-5-32-21(29)19(14-22(2,3)24)28-20(23(25,26)27)17-8-6-15(7-9-17)16-10-12-18(13-11-16)33(4,30)31/h6-13,19-20,28H,5,14H2,1-4H3/t19-,20-/m0/s1
InChIKeyGVTNHAWCSUOFLS-PMACEKPBSA-N
XLogP5.02
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.53
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoate 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 (2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoate
CID 70280656
(2S)-N-(cyanomethyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 52942931
(2S)-N-but-3-yn-2-yl-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 142603081
(4S)-2-fluoro-2-methyl-4-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]dec-8-yn-5-one
CID 157355823
ethyl 4-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-3-oxoazepane-1-carboxylate
CID 11342699
bis(N-cyclohexylcyclohexanamine);bis((2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoic acid)
CID 155887667
(2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 10152654
(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylphenyl)phenyl]ethyl]amino]pentanoic acid
CID 118940444
(2S)-N-(1-aminocyclopropyl)-4,4-difluoro-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 71096940
ethyl (2R)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]amino]pentanoate
CID 68776630
(2S)-N-(cyanomethyl)-2-[[(1R)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 87345303
(2S)-4-fluoro-4-methyl-N-[(2R)-2-methyl-4-oxooxolan-3-yl]-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 152866283

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoate?
The IUPAC name of ethyl (2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoate (CID 25228477) is ethyl (2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoate.
What is the SMILES notation for ethyl (2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoate?
The canonical SMILES for ethyl (2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoate is CCOC(=O)[C@H](CC(C)(C)F)N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F.
What is the InChIKey of ethyl (2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoate?
The InChIKey is GVTNHAWCSUOFLS-PMACEKPBSA-N. The full InChI is InChI=1S/C23H27F4NO4S/c1-5-32-21(29)19(14-22(2,3)24)28-20(23(25,26)27)17-8-6-15(7-9-17)16-10-12-18(13-11-16)33(4,30)31/h6-13,19-20,28H,5,14H2,1-4H3/t19-,20-/m0/s1.
What are the key properties of ethyl (2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoate?
ethyl (2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoate has a molecular weight of 489.53 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoate is sourced from PubChem (CID 25228477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).