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

C29H39NO7 — CID 177027508

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

methyl (2S)-3-[(1R)-1-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-2,3-dihydro-1H-inden-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 177027508) has the molecular formula C29H39NO7 and a molecular weight of 513.63 g/mol. Its IUPAC name is methyl (2S)-3-[(1R)-1-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-2,3-dihydro-1H-inden-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[(1R)-1-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-2,3-dihydro-1H-inden-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 177027508
• Molecular Formula: C29H39NO7
• Molecular Weight: 513.63 g/mol
• Exact Mass: 513.27
• IUPAC Name: methyl (2S)-3-[(1R)-1-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-2,3-dihydro-1H-inden-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: CCOCc1cc(OC)c([C@@H]2CCc3c(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)cccc32)c(OC)c1
• InChI: InChI=1S/C29H39NO7/c1-8-36-17-18-14-24(33-5)26(25(15-18)34-6)22-13-12-20-19(10-9-11-21(20)22)16-23(27(31)35-7)30-28(32)37-29(2,3)4/h9-11,14-15,22-23H,8,12-13,16-17H2,1-7H3,(H,30,32)/t22-,23+/m1/s1
• InChIKey: OJLWDWUXONGBSP-PKTZIBPZSA-N
• XLogP: 4.93
• TPSA: 92.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.63
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl (2S)-3-[(1R)-1-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-2,3-dihydro-1H-inden-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 177027508) is methyl (2S)-3-[(1R)-1-[4-(ethoxymethyl)-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-[(1R)-1-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-2,3-dihydro-1H-inden-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for methyl (2S)-3-[(1R)-1-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-2,3-dihydro-1H-inden-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCOCc1cc(OC)c([C@@H]2CCc3c(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)cccc32)c(OC)c1.

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

The InChIKey is OJLWDWUXONGBSP-PKTZIBPZSA-N. The full InChI is InChI=1S/C29H39NO7/c1-8-36-17-18-14-24(33-5)26(25(15-18)34-6)22-13-12-20-19(10-9-11-21(20)22)16-23(27(31)35-7)30-28(32)37-29(2,3)4/h9-11,14-15,22-23H,8,12-13,16-17H2,1-7H3,(H,30,32)/t22-,23+/m1/s1.

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

methyl (2S)-3-[(1R)-1-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-2,3-dihydro-1H-inden-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 513.63 g/mol, XLogP of 4.93, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[(1R)-1-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-2,3-dihydro-1H-inden-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 177027508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).