[(1R,2R)-6-fluoro-2-[2-[2-(3-methoxy-4-methylsulfanylphenyl)ethyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate

C29H40FNO4S — CID 70446422

About [(1R,2R)-6-fluoro-2-[2-[2-(3-methoxy-4-methylsulfanylphenyl)ethyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate

[(1R,2R)-6-fluoro-2-[2-[2-(3-methoxy-4-methylsulfanylphenyl)ethyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate (PubChem CID 70446422) has the molecular formula C29H40FNO4S and a molecular weight of 517.71 g/mol. Its IUPAC name is [(1R,2R)-6-fluoro-2-[2-[2-(3-methoxy-4-methylsulfanylphenyl)ethyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate.

Molecular Properties

• Compound Name: [(1R,2R)-6-fluoro-2-[2-[2-(3-methoxy-4-methylsulfanylphenyl)ethyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate
• PubChem CID: 70446422
• Molecular Formula: C29H40FNO4S
• Molecular Weight: 517.71 g/mol
• Exact Mass: 517.27
• IUPAC Name: [(1R,2R)-6-fluoro-2-[2-[2-(3-methoxy-4-methylsulfanylphenyl)ethyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate
• SMILES: COCC(=O)O[C@@]1(CCN(C)CCc2ccc(SC)c(OC)c2)CCc2cc(F)ccc2[C@H]1C(C)C
• InChI: InChI=1S/C29H40FNO4S/c1-20(2)28-24-9-8-23(30)18-22(24)11-13-29(28,35-27(32)19-33-4)14-16-31(3)15-12-21-7-10-26(36-6)25(17-21)34-5/h7-10,17-18,20,28H,11-16,19H2,1-6H3/t28-,29-/m1/s1
• InChIKey: DXZFGFFOGBBXDP-FQLXRVMXSA-N
• XLogP: 5.74
• TPSA: 48.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.71
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-6-fluoro-2-[2-[2-(3-methoxy-4-methylsulfanylphenyl)ethyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate?

The IUPAC name of [(1R,2R)-6-fluoro-2-[2-[2-(3-methoxy-4-methylsulfanylphenyl)ethyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate (CID 70446422) is [(1R,2R)-6-fluoro-2-[2-[2-(3-methoxy-4-methylsulfanylphenyl)ethyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate.

What is the SMILES notation for [(1R,2R)-6-fluoro-2-[2-[2-(3-methoxy-4-methylsulfanylphenyl)ethyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate?

The canonical SMILES for [(1R,2R)-6-fluoro-2-[2-[2-(3-methoxy-4-methylsulfanylphenyl)ethyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate is COCC(=O)O[C@@]1(CCN(C)CCc2ccc(SC)c(OC)c2)CCc2cc(F)ccc2[C@H]1C(C)C.

What is the InChIKey of [(1R,2R)-6-fluoro-2-[2-[2-(3-methoxy-4-methylsulfanylphenyl)ethyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate?

The InChIKey is DXZFGFFOGBBXDP-FQLXRVMXSA-N. The full InChI is InChI=1S/C29H40FNO4S/c1-20(2)28-24-9-8-23(30)18-22(24)11-13-29(28,35-27(32)19-33-4)14-16-31(3)15-12-21-7-10-26(36-6)25(17-21)34-5/h7-10,17-18,20,28H,11-16,19H2,1-6H3/t28-,29-/m1/s1.

What are the key properties of [(1R,2R)-6-fluoro-2-[2-[2-(3-methoxy-4-methylsulfanylphenyl)ethyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate?

[(1R,2R)-6-fluoro-2-[2-[2-(3-methoxy-4-methylsulfanylphenyl)ethyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate has a molecular weight of 517.71 g/mol, XLogP of 5.74, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R)-6-fluoro-2-[2-[2-(3-methoxy-4-methylsulfanylphenyl)ethyl-methylamino]ethyl]-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate is sourced from PubChem (CID 70446422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).