(2S)-2-methyl-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[4-(trifluoromethyl)phenyl]methoxy]benzoyl]amino]propanoic acid

C24H28F3N3O6S — CID 67057034

IUPAC(2S)-2-methyl-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[4-(trifluoromethyl)phenyl]methoxy]benzoyl]amino]propanoic acid
SMILESC[C@](CNC(=O)c1ccc(OCc2ccc(C(F)(F)F)cc2)cc1)(C(=O)O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C24H28F3N3O6S/c1-23(22(32)33,29-11-13-30(14-12-29)37(2,34)35)16-28-21(31)18-5-9-20(10-6-18)36-15-17-3-7-19(8-4-17)24(25,26)27/h3-10H,11-16H2,1-2H3,(H,28,31)(H,32,33)/t23-/m0/s1
InChIKeySDSZAFHBYBRMJJ-QHCPKHFHSA-N
MW543.56 g/mol
LogP2.43
Rot. Bonds9

About (2S)-2-methyl-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[4-(trifluoromethyl)phenyl]methoxy]benzoyl]amino]propanoic acid

(2S)-2-methyl-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[4-(trifluoromethyl)phenyl]methoxy]benzoyl]amino]propanoic acid (PubChem CID 67057034) has the molecular formula C24H28F3N3O6S and a molecular weight of 543.56 g/mol. Its IUPAC name is (2S)-2-methyl-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[4-(trifluoromethyl)phenyl]methoxy]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-methyl-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[4-(trifluoromethyl)phenyl]methoxy]benzoyl]amino]propanoic acid
PubChem CID67057034
Molecular FormulaC24H28F3N3O6S
Molecular Weight543.56 g/mol
Exact Mass543.17
IUPAC Name(2S)-2-methyl-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[4-(trifluoromethyl)phenyl]methoxy]benzoyl]amino]propanoic acid
SMILESC[C@](CNC(=O)c1ccc(OCc2ccc(C(F)(F)F)cc2)cc1)(C(=O)O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C24H28F3N3O6S/c1-23(22(32)33,29-11-13-30(14-12-29)37(2,34)35)16-28-21(31)18-5-9-20(10-6-18)36-15-17-3-7-19(8-4-17)24(25,26)27/h3-10H,11-16H2,1-2H3,(H,28,31)(H,32,33)/t23-/m0/s1
InChIKeySDSZAFHBYBRMJJ-QHCPKHFHSA-N
XLogP2.43
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.56
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-methyl-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[4-(trifluoromethyl)phenyl]methoxy]benzoyl]amino]propanoic 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

(2S)-3-[[4-[(4-fluorophenyl)methoxy]benzoyl]amino]-2-methyl-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid
CID 67056993
4-[[4-(trifluoromethyl)phenyl]methoxy]benzoic acid
CID 43214876
(2S)-3-[[4-[(4-fluorophenyl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid
CID 67056980
methyl 3-[[4-[(4-methylphenyl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoate
CID 77218975
1-tert-butyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzene
CID 171509643
N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-phenylmethoxybenzamide
CID 87045963
1-hydroxy-2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethanesulfonic acid
CID 13340075
2-methyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 117220530
N-[2-hydroxy-3-(4-methoxyphenyl)-2-methylpropyl]-4-(trifluoromethyl)benzamide
CID 90498239
N-(2-ethyl-2-hydroxybutyl)-4-(trifluoromethyl)benzamide
CID 65112295
N-(4-hydroxy-1-methylsulfonylpyrrolidin-3-yl)-4-phenylmethoxybenzamide
CID 67840213
N-[2-(4-methoxyphenyl)-2-methylpropyl]-4-(trifluoromethyl)benzamide
CID 113090468

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[4-(trifluoromethyl)phenyl]methoxy]benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-methyl-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[4-(trifluoromethyl)phenyl]methoxy]benzoyl]amino]propanoic acid (CID 67057034) is (2S)-2-methyl-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[4-(trifluoromethyl)phenyl]methoxy]benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-methyl-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[4-(trifluoromethyl)phenyl]methoxy]benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-methyl-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[4-(trifluoromethyl)phenyl]methoxy]benzoyl]amino]propanoic acid is C[C@](CNC(=O)c1ccc(OCc2ccc(C(F)(F)F)cc2)cc1)(C(=O)O)N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of (2S)-2-methyl-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[4-(trifluoromethyl)phenyl]methoxy]benzoyl]amino]propanoic acid?
The InChIKey is SDSZAFHBYBRMJJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H28F3N3O6S/c1-23(22(32)33,29-11-13-30(14-12-29)37(2,34)35)16-28-21(31)18-5-9-20(10-6-18)36-15-17-3-7-19(8-4-17)24(25,26)27/h3-10H,11-16H2,1-2H3,(H,28,31)(H,32,33)/t23-/m0/s1.
What are the key properties of (2S)-2-methyl-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[4-(trifluoromethyl)phenyl]methoxy]benzoyl]amino]propanoic acid?
(2S)-2-methyl-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[4-(trifluoromethyl)phenyl]methoxy]benzoyl]amino]propanoic acid has a molecular weight of 543.56 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-[[4-(trifluoromethyl)phenyl]methoxy]benzoyl]amino]propanoic acid is sourced from PubChem (CID 67057034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).