methyl (2S)-3-[3-bromo-2-[2-(oxan-2-yloxy)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C22H32BrNO7 — CID 177167876

About methyl (2S)-3-[3-bromo-2-[2-(oxan-2-yloxy)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-3-[3-bromo-2-[2-(oxan-2-yloxy)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 177167876) has the molecular formula C22H32BrNO7 and a molecular weight of 502.40 g/mol. Its IUPAC name is methyl (2S)-3-[3-bromo-2-[2-(oxan-2-yloxy)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[3-bromo-2-[2-(oxan-2-yloxy)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 177167876
• Molecular Formula: C22H32BrNO7
• Molecular Weight: 502.40 g/mol
• Exact Mass: 501.14
• IUPAC Name: methyl (2S)-3-[3-bromo-2-[2-(oxan-2-yloxy)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: COC(=O)[C@H](Cc1cccc(Br)c1OCCOC1CCCCO1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C22H32BrNO7/c1-22(2,3)31-21(26)24-17(20(25)27-4)14-15-8-7-9-16(23)19(15)30-13-12-29-18-10-5-6-11-28-18/h7-9,17-18H,5-6,10-14H2,1-4H3,(H,24,26)/t17-,18?/m0/s1
• InChIKey: GHSSCCMSDPEHET-ZENAZSQFSA-N
• XLogP: 3.98
• TPSA: 92.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.40
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[3-bromo-2-[2-(oxan-2-yloxy)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of methyl (2S)-3-[3-bromo-2-[2-(oxan-2-yloxy)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 177167876) is methyl (2S)-3-[3-bromo-2-[2-(oxan-2-yloxy)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for methyl (2S)-3-[3-bromo-2-[2-(oxan-2-yloxy)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for methyl (2S)-3-[3-bromo-2-[2-(oxan-2-yloxy)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](Cc1cccc(Br)c1OCCOC1CCCCO1)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl (2S)-3-[3-bromo-2-[2-(oxan-2-yloxy)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is GHSSCCMSDPEHET-ZENAZSQFSA-N. The full InChI is InChI=1S/C22H32BrNO7/c1-22(2,3)31-21(26)24-17(20(25)27-4)14-15-8-7-9-16(23)19(15)30-13-12-29-18-10-5-6-11-28-18/h7-9,17-18H,5-6,10-14H2,1-4H3,(H,24,26)/t17-,18?/m0/s1.

What are the key properties of methyl (2S)-3-[3-bromo-2-[2-(oxan-2-yloxy)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

methyl (2S)-3-[3-bromo-2-[2-(oxan-2-yloxy)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 502.40 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[3-bromo-2-[2-(oxan-2-yloxy)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 177167876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).