methyl (2S)-3-[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-(phenylmethoxycarbonylamino)propanoate

C27H36N2O8 — CID 68716364

About methyl (2S)-3-[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-(phenylmethoxycarbonylamino)propanoate

methyl (2S)-3-[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 68716364) has the molecular formula C27H36N2O8 and a molecular weight of 516.59 g/mol. Its IUPAC name is methyl (2S)-3-[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-(phenylmethoxycarbonylamino)propanoate
• PubChem CID: 68716364
• Molecular Formula: C27H36N2O8
• Molecular Weight: 516.59 g/mol
• Exact Mass: 516.25
• IUPAC Name: methyl (2S)-3-[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-(phenylmethoxycarbonylamino)propanoate
• SMILES: COC(=O)[C@H](COCCN(Cc1ccc(OC)cc1)C(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C27H36N2O8/c1-27(2,3)37-26(32)29(17-20-11-13-22(33-4)14-12-20)15-16-35-19-23(24(30)34-5)28-25(31)36-18-21-9-7-6-8-10-21/h6-14,23H,15-19H2,1-5H3,(H,28,31)/t23-/m0/s1
• InChIKey: OIMPYMATTQQXLX-QHCPKHFHSA-N
• XLogP: 3.92
• TPSA: 112.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.59
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-(phenylmethoxycarbonylamino)propanoate?

The IUPAC name of methyl (2S)-3-[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-(phenylmethoxycarbonylamino)propanoate (CID 68716364) is methyl (2S)-3-[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-(phenylmethoxycarbonylamino)propanoate.

What is the SMILES notation for methyl (2S)-3-[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-(phenylmethoxycarbonylamino)propanoate?

The canonical SMILES for methyl (2S)-3-[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-(phenylmethoxycarbonylamino)propanoate is COC(=O)[C@H](COCCN(Cc1ccc(OC)cc1)C(=O)OC(C)(C)C)NC(=O)OCc1ccccc1.

What is the InChIKey of methyl (2S)-3-[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-(phenylmethoxycarbonylamino)propanoate?

The InChIKey is OIMPYMATTQQXLX-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H36N2O8/c1-27(2,3)37-26(32)29(17-20-11-13-22(33-4)14-12-20)15-16-35-19-23(24(30)34-5)28-25(31)36-18-21-9-7-6-8-10-21/h6-14,23H,15-19H2,1-5H3,(H,28,31)/t23-/m0/s1.

What are the key properties of methyl (2S)-3-[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-(phenylmethoxycarbonylamino)propanoate?

methyl (2S)-3-[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 516.59 g/mol, XLogP of 3.92, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 68716364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).