ethane;methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[5-(ethoxymethoxy)-2-methylphenyl]propanoate;bis(methyl trifluoromethanesulfonate)

C30H49F6NO14S2 — CID 144616920

About ethane;methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[5-(ethoxymethoxy)-2-methylphenyl]propanoate;bis(methyl trifluoromethanesulfonate)

ethane;methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[5-(ethoxymethoxy)-2-methylphenyl]propanoate;bis(methyl trifluoromethanesulfonate) (PubChem CID 144616920) has the molecular formula C30H49F6NO14S2 and a molecular weight of 825.84 g/mol. Its IUPAC name is ethane;methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[5-(ethoxymethoxy)-2-methylphenyl]propanoate;bis(methyl trifluoromethanesulfonate).

Molecular Properties

• Compound Name: ethane;methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[5-(ethoxymethoxy)-2-methylphenyl]propanoate;bis(methyl trifluoromethanesulfonate)
• PubChem CID: 144616920
• Molecular Formula: C30H49F6NO14S2
• Molecular Weight: 825.84 g/mol
• Exact Mass: 825.25
• IUPAC Name: ethane;methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[5-(ethoxymethoxy)-2-methylphenyl]propanoate;bis(methyl trifluoromethanesulfonate)
• SMILES: CC.CCOCOc1ccc(C)c(C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1.COS(=O)(=O)C(F)(F)F.COS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C24H37NO8.2C2H3F3O3S.C2H6/c1-10-30-15-31-18-12-11-16(2)17(13-18)14-19(20(26)29-9)25(21(27)32-23(3,4)5)22(28)33-24(6,7)8;2*1-8-9(6,7)2(3,4)5;1-2/h11-13,19H,10,14-15H2,1-9H3;2*1H3;1-2H3/t19-;;;/m0.../s1
• InChIKey: KHTOTVPJJWAKQI-VLEZWVESSA-N
• XLogP: 6.62
• TPSA: 187.34 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	825.84
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[5-(ethoxymethoxy)-2-methylphenyl]propanoate;bis(methyl trifluoromethanesulfonate)?

The IUPAC name of ethane;methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[5-(ethoxymethoxy)-2-methylphenyl]propanoate;bis(methyl trifluoromethanesulfonate) (CID 144616920) is ethane;methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[5-(ethoxymethoxy)-2-methylphenyl]propanoate;bis(methyl trifluoromethanesulfonate).

What is the SMILES notation for ethane;methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[5-(ethoxymethoxy)-2-methylphenyl]propanoate;bis(methyl trifluoromethanesulfonate)?

The canonical SMILES for ethane;methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[5-(ethoxymethoxy)-2-methylphenyl]propanoate;bis(methyl trifluoromethanesulfonate) is CC.CCOCOc1ccc(C)c(C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1.COS(=O)(=O)C(F)(F)F.COS(=O)(=O)C(F)(F)F.

What is the InChIKey of ethane;methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[5-(ethoxymethoxy)-2-methylphenyl]propanoate;bis(methyl trifluoromethanesulfonate)?

The InChIKey is KHTOTVPJJWAKQI-VLEZWVESSA-N. The full InChI is InChI=1S/C24H37NO8.2C2H3F3O3S.C2H6/c1-10-30-15-31-18-12-11-16(2)17(13-18)14-19(20(26)29-9)25(21(27)32-23(3,4)5)22(28)33-24(6,7)8;2*1-8-9(6,7)2(3,4)5;1-2/h11-13,19H,10,14-15H2,1-9H3;2*1H3;1-2H3/t19-;;;/m0.../s1.

What are the key properties of ethane;methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[5-(ethoxymethoxy)-2-methylphenyl]propanoate;bis(methyl trifluoromethanesulfonate)?

ethane;methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[5-(ethoxymethoxy)-2-methylphenyl]propanoate;bis(methyl trifluoromethanesulfonate) has a molecular weight of 825.84 g/mol, XLogP of 6.62, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[5-(ethoxymethoxy)-2-methylphenyl]propanoate;bis(methyl trifluoromethanesulfonate) is sourced from PubChem (CID 144616920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).