methyl (2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(2-fluoro-5-methylsulfonylphenyl)-3-(methoxymethoxy)phenyl]ethyl]amino]pentanoate

C24H29F4NO6S — CID 156807206

About methyl (2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(2-fluoro-5-methylsulfonylphenyl)-3-(methoxymethoxy)phenyl]ethyl]amino]pentanoate

methyl (2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(2-fluoro-5-methylsulfonylphenyl)-3-(methoxymethoxy)phenyl]ethyl]amino]pentanoate (PubChem CID 156807206) has the molecular formula C24H29F4NO6S and a molecular weight of 535.56 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(2-fluoro-5-methylsulfonylphenyl)-3-(methoxymethoxy)phenyl]ethyl]amino]pentanoate.

Molecular Properties

• Compound Name: methyl (2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(2-fluoro-5-methylsulfonylphenyl)-3-(methoxymethoxy)phenyl]ethyl]amino]pentanoate
• PubChem CID: 156807206
• Molecular Formula: C24H29F4NO6S
• Molecular Weight: 535.56 g/mol
• Exact Mass: 535.17
• IUPAC Name: methyl (2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(2-fluoro-5-methylsulfonylphenyl)-3-(methoxymethoxy)phenyl]ethyl]amino]pentanoate
• SMILES: COCOc1cc(C(N[C@@H](CC(C)C)C(=O)OC)C(F)(F)F)ccc1-c1cc(S(C)(=O)=O)ccc1F
• InChI: InChI=1S/C24H29F4NO6S/c1-14(2)10-20(23(30)34-4)29-22(24(26,27)28)15-6-8-17(21(11-15)35-13-33-3)18-12-16(36(5,31)32)7-9-19(18)25/h6-9,11-12,14,20,22,29H,10,13H2,1-5H3/t20-,22?/m0/s1
• InChIKey: FUQBRLUOANUNHF-AIBWNMTMSA-N
• XLogP: 4.66
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.56
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(2-fluoro-5-methylsulfonylphenyl)-3-(methoxymethoxy)phenyl]ethyl]amino]pentanoate?

The IUPAC name of methyl (2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(2-fluoro-5-methylsulfonylphenyl)-3-(methoxymethoxy)phenyl]ethyl]amino]pentanoate (CID 156807206) is methyl (2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(2-fluoro-5-methylsulfonylphenyl)-3-(methoxymethoxy)phenyl]ethyl]amino]pentanoate.

What is the SMILES notation for methyl (2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(2-fluoro-5-methylsulfonylphenyl)-3-(methoxymethoxy)phenyl]ethyl]amino]pentanoate?

The canonical SMILES for methyl (2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(2-fluoro-5-methylsulfonylphenyl)-3-(methoxymethoxy)phenyl]ethyl]amino]pentanoate is COCOc1cc(C(N[C@@H](CC(C)C)C(=O)OC)C(F)(F)F)ccc1-c1cc(S(C)(=O)=O)ccc1F.

What is the InChIKey of methyl (2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(2-fluoro-5-methylsulfonylphenyl)-3-(methoxymethoxy)phenyl]ethyl]amino]pentanoate?

The InChIKey is FUQBRLUOANUNHF-AIBWNMTMSA-N. The full InChI is InChI=1S/C24H29F4NO6S/c1-14(2)10-20(23(30)34-4)29-22(24(26,27)28)15-6-8-17(21(11-15)35-13-33-3)18-12-16(36(5,31)32)7-9-19(18)25/h6-9,11-12,14,20,22,29H,10,13H2,1-5H3/t20-,22?/m0/s1.

What are the key properties of methyl (2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(2-fluoro-5-methylsulfonylphenyl)-3-(methoxymethoxy)phenyl]ethyl]amino]pentanoate?

methyl (2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(2-fluoro-5-methylsulfonylphenyl)-3-(methoxymethoxy)phenyl]ethyl]amino]pentanoate has a molecular weight of 535.56 g/mol, XLogP of 4.66, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-4-methyl-2-[[2,2,2-trifluoro-1-[4-(2-fluoro-5-methylsulfonylphenyl)-3-(methoxymethoxy)phenyl]ethyl]amino]pentanoate is sourced from PubChem (CID 156807206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).