2-(2-hydroxyphenyl)ethyl (2S)-3-[1-(methoxymethyl)indol-3-yl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

C28H36N2O7 — CID 139978769

About 2-(2-hydroxyphenyl)ethyl (2S)-3-[1-(methoxymethyl)indol-3-yl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

2-(2-hydroxyphenyl)ethyl (2S)-3-[1-(methoxymethyl)indol-3-yl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (PubChem CID 139978769) has the molecular formula C28H36N2O7 and a molecular weight of 512.60 g/mol. Its IUPAC name is 2-(2-hydroxyphenyl)ethyl (2S)-3-[1-(methoxymethyl)indol-3-yl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

Molecular Properties

• Compound Name: 2-(2-hydroxyphenyl)ethyl (2S)-3-[1-(methoxymethyl)indol-3-yl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
• PubChem CID: 139978769
• Molecular Formula: C28H36N2O7
• Molecular Weight: 512.60 g/mol
• Exact Mass: 512.25
• IUPAC Name: 2-(2-hydroxyphenyl)ethyl (2S)-3-[1-(methoxymethyl)indol-3-yl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
• SMILES: COCN(C(=O)OC(C)(C)C)[C@@H](Cc1cn(COC)c2ccccc12)C(=O)OCCc1ccccc1O
• InChI: InChI=1S/C28H36N2O7/c1-28(2,3)37-27(33)30(19-35-5)24(26(32)36-15-14-20-10-6-9-13-25(20)31)16-21-17-29(18-34-4)23-12-8-7-11-22(21)23/h6-13,17,24,31H,14-16,18-19H2,1-5H3/t24-/m0/s1
• InChIKey: FEGQWKHMKFQMIS-DEOSSOPVSA-N
• XLogP: 4.49
• TPSA: 99.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.60
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 2-(2-hydroxyphenyl)ethyl (2S)-3-[1-(methoxymethyl)indol-3-yl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?

The IUPAC name of 2-(2-hydroxyphenyl)ethyl (2S)-3-[1-(methoxymethyl)indol-3-yl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (CID 139978769) is 2-(2-hydroxyphenyl)ethyl (2S)-3-[1-(methoxymethyl)indol-3-yl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

What is the SMILES notation for 2-(2-hydroxyphenyl)ethyl (2S)-3-[1-(methoxymethyl)indol-3-yl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?

The canonical SMILES for 2-(2-hydroxyphenyl)ethyl (2S)-3-[1-(methoxymethyl)indol-3-yl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is COCN(C(=O)OC(C)(C)C)[C@@H](Cc1cn(COC)c2ccccc12)C(=O)OCCc1ccccc1O.

What is the InChIKey of 2-(2-hydroxyphenyl)ethyl (2S)-3-[1-(methoxymethyl)indol-3-yl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?

The InChIKey is FEGQWKHMKFQMIS-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H36N2O7/c1-28(2,3)37-27(33)30(19-35-5)24(26(32)36-15-14-20-10-6-9-13-25(20)31)16-21-17-29(18-34-4)23-12-8-7-11-22(21)23/h6-13,17,24,31H,14-16,18-19H2,1-5H3/t24-/m0/s1.

What are the key properties of 2-(2-hydroxyphenyl)ethyl (2S)-3-[1-(methoxymethyl)indol-3-yl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?

2-(2-hydroxyphenyl)ethyl (2S)-3-[1-(methoxymethyl)indol-3-yl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate has a molecular weight of 512.60 g/mol, XLogP of 4.49, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-hydroxyphenyl)ethyl (2S)-3-[1-(methoxymethyl)indol-3-yl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is sourced from PubChem (CID 139978769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).