benzyl (2S)-3-[4-(2-ethoxy-2-oxoethoxy)-3-(2-ethoxy-2-oxoethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C29H37NO9 — CID 70030003

About benzyl (2S)-3-[4-(2-ethoxy-2-oxoethoxy)-3-(2-ethoxy-2-oxoethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

benzyl (2S)-3-[4-(2-ethoxy-2-oxoethoxy)-3-(2-ethoxy-2-oxoethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 70030003) has the molecular formula C29H37NO9 and a molecular weight of 543.61 g/mol. Its IUPAC name is benzyl (2S)-3-[4-(2-ethoxy-2-oxoethoxy)-3-(2-ethoxy-2-oxoethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-3-[4-(2-ethoxy-2-oxoethoxy)-3-(2-ethoxy-2-oxoethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 70030003
• Molecular Formula: C29H37NO9
• Molecular Weight: 543.61 g/mol
• Exact Mass: 543.25
• IUPAC Name: benzyl (2S)-3-[4-(2-ethoxy-2-oxoethoxy)-3-(2-ethoxy-2-oxoethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: CCOC(=O)COc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)cc1CC(=O)OCC
• InChI: InChI=1S/C29H37NO9/c1-6-35-25(31)17-22-15-21(13-14-24(22)37-19-26(32)36-7-2)16-23(30-28(34)39-29(3,4)5)27(33)38-18-20-11-9-8-10-12-20/h8-15,23H,6-7,16-19H2,1-5H3,(H,30,34)/t23-/m0/s1
• InChIKey: OSJHGFXXCMXHAC-QHCPKHFHSA-N
• XLogP: 3.91
• TPSA: 126.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.61
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-[4-(2-ethoxy-2-oxoethoxy)-3-(2-ethoxy-2-oxoethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of benzyl (2S)-3-[4-(2-ethoxy-2-oxoethoxy)-3-(2-ethoxy-2-oxoethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 70030003) is benzyl (2S)-3-[4-(2-ethoxy-2-oxoethoxy)-3-(2-ethoxy-2-oxoethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for benzyl (2S)-3-[4-(2-ethoxy-2-oxoethoxy)-3-(2-ethoxy-2-oxoethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for benzyl (2S)-3-[4-(2-ethoxy-2-oxoethoxy)-3-(2-ethoxy-2-oxoethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCOC(=O)COc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)cc1CC(=O)OCC.

What is the InChIKey of benzyl (2S)-3-[4-(2-ethoxy-2-oxoethoxy)-3-(2-ethoxy-2-oxoethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is OSJHGFXXCMXHAC-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H37NO9/c1-6-35-25(31)17-22-15-21(13-14-24(22)37-19-26(32)36-7-2)16-23(30-28(34)39-29(3,4)5)27(33)38-18-20-11-9-8-10-12-20/h8-15,23H,6-7,16-19H2,1-5H3,(H,30,34)/t23-/m0/s1.

What are the key properties of benzyl (2S)-3-[4-(2-ethoxy-2-oxoethoxy)-3-(2-ethoxy-2-oxoethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

benzyl (2S)-3-[4-(2-ethoxy-2-oxoethoxy)-3-(2-ethoxy-2-oxoethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 543.61 g/mol, XLogP of 3.91, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-3-[4-(2-ethoxy-2-oxoethoxy)-3-(2-ethoxy-2-oxoethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 70030003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).