2-[[(2S)-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl benzoate

C31H41NO10 — CID 66945862

About 2-[[(2S)-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl benzoate

2-[[(2S)-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl benzoate (PubChem CID 66945862) has the molecular formula C31H41NO10 and a molecular weight of 587.67 g/mol. Its IUPAC name is 2-[[(2S)-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl benzoate.

Molecular Properties

• Compound Name: 2-[[(2S)-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl benzoate
• PubChem CID: 66945862
• Molecular Formula: C31H41NO10
• Molecular Weight: 587.67 g/mol
• Exact Mass: 587.27
• IUPAC Name: 2-[[(2S)-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl benzoate
• SMILES: COC(=O)[C@H](Cc1ccc(OC(=O)OCC(C)(C)C)c(OC(=O)OCC(C)(C)C)c1)NCCOC(=O)c1ccccc1
• InChI: InChI=1S/C31H41NO10/c1-30(2,3)19-39-28(35)41-24-14-13-21(18-25(24)42-29(36)40-20-31(4,5)6)17-23(27(34)37-7)32-15-16-38-26(33)22-11-9-8-10-12-22/h8-14,18,23,32H,15-17,19-20H2,1-7H3/t23-/m0/s1
• InChIKey: YFYUZSUTENWGQS-QHCPKHFHSA-N
• XLogP: 5.34
• TPSA: 135.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	587.67
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl benzoate?

The IUPAC name of 2-[[(2S)-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl benzoate (CID 66945862) is 2-[[(2S)-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl benzoate.

What is the SMILES notation for 2-[[(2S)-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl benzoate?

The canonical SMILES for 2-[[(2S)-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl benzoate is COC(=O)[C@H](Cc1ccc(OC(=O)OCC(C)(C)C)c(OC(=O)OCC(C)(C)C)c1)NCCOC(=O)c1ccccc1.

What is the InChIKey of 2-[[(2S)-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl benzoate?

The InChIKey is YFYUZSUTENWGQS-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H41NO10/c1-30(2,3)19-39-28(35)41-24-14-13-21(18-25(24)42-29(36)40-20-31(4,5)6)17-23(27(34)37-7)32-15-16-38-26(33)22-11-9-8-10-12-22/h8-14,18,23,32H,15-17,19-20H2,1-7H3/t23-/m0/s1.

What are the key properties of 2-[[(2S)-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl benzoate?

2-[[(2S)-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl benzoate has a molecular weight of 587.67 g/mol, XLogP of 5.34, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl benzoate is sourced from PubChem (CID 66945862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).