methyl (2S)-3-[1-(2,6-dimethoxyphenyl)-2,3-dihydro-1H-inden-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C26H33NO6 — CID 177027428

About methyl (2S)-3-[1-(2,6-dimethoxyphenyl)-2,3-dihydro-1H-inden-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-3-[1-(2,6-dimethoxyphenyl)-2,3-dihydro-1H-inden-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 177027428) has the molecular formula C26H33NO6 and a molecular weight of 455.55 g/mol. Its IUPAC name is methyl (2S)-3-[1-(2,6-dimethoxyphenyl)-2,3-dihydro-1H-inden-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[1-(2,6-dimethoxyphenyl)-2,3-dihydro-1H-inden-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 177027428
• Molecular Formula: C26H33NO6
• Molecular Weight: 455.55 g/mol
• Exact Mass: 455.23
• IUPAC Name: methyl (2S)-3-[1-(2,6-dimethoxyphenyl)-2,3-dihydro-1H-inden-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: COC(=O)[C@H](Cc1cccc2c1CCC2c1c(OC)cccc1OC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H33NO6/c1-26(2,3)33-25(29)27-20(24(28)32-6)15-16-9-7-10-18-17(16)13-14-19(18)23-21(30-4)11-8-12-22(23)31-5/h7-12,19-20H,13-15H2,1-6H3,(H,27,29)/t19?,20-/m0/s1
• InChIKey: WIXYOGMPACJMNE-ANYOKISRSA-N
• XLogP: 4.39
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.55
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[1-(2,6-dimethoxyphenyl)-2,3-dihydro-1H-inden-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of methyl (2S)-3-[1-(2,6-dimethoxyphenyl)-2,3-dihydro-1H-inden-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 177027428) is methyl (2S)-3-[1-(2,6-dimethoxyphenyl)-2,3-dihydro-1H-inden-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for methyl (2S)-3-[1-(2,6-dimethoxyphenyl)-2,3-dihydro-1H-inden-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for methyl (2S)-3-[1-(2,6-dimethoxyphenyl)-2,3-dihydro-1H-inden-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](Cc1cccc2c1CCC2c1c(OC)cccc1OC)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl (2S)-3-[1-(2,6-dimethoxyphenyl)-2,3-dihydro-1H-inden-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is WIXYOGMPACJMNE-ANYOKISRSA-N. The full InChI is InChI=1S/C26H33NO6/c1-26(2,3)33-25(29)27-20(24(28)32-6)15-16-9-7-10-18-17(16)13-14-19(18)23-21(30-4)11-8-12-22(23)31-5/h7-12,19-20H,13-15H2,1-6H3,(H,27,29)/t19?,20-/m0/s1.

What are the key properties of methyl (2S)-3-[1-(2,6-dimethoxyphenyl)-2,3-dihydro-1H-inden-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

methyl (2S)-3-[1-(2,6-dimethoxyphenyl)-2,3-dihydro-1H-inden-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 455.55 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[1-(2,6-dimethoxyphenyl)-2,3-dihydro-1H-inden-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 177027428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).