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

C31H41NO10 — CID 66944875

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

2-[[(2S)-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl benzoate (PubChem CID 66944875) has the molecular formula C31H41NO10 and a molecular weight of 587.67 g/mol. Its IUPAC name is 2-[[(2S)-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl benzoate.

Molecular Properties

• Compound Name: 2-[[(2S)-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl benzoate
• PubChem CID: 66944875
• Molecular Formula: C31H41NO10
• Molecular Weight: 587.67 g/mol
• Exact Mass: 587.27
• IUPAC Name: 2-[[(2S)-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl benzoate
• SMILES: CCCC(C)OC(=O)Oc1ccc(C[C@H](NCCOC(=O)c2ccccc2)C(=O)OC)cc1OC(=O)OC(C)CCC
• InChI: InChI=1S/C31H41NO10/c1-6-11-21(3)39-30(35)41-26-16-15-23(20-27(26)42-31(36)40-22(4)12-7-2)19-25(29(34)37-5)32-17-18-38-28(33)24-13-9-8-10-14-24/h8-10,13-16,20-22,25,32H,6-7,11-12,17-19H2,1-5H3/t21?,22?,25-/m0/s1
• InChIKey: XOLMPYDPIIZWBY-OWWUNANSSA-N
• XLogP: 5.63
• TPSA: 135.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	587.67
LogP ≤ 5	5.63
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(pentan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl benzoate?

The IUPAC name of 2-[[(2S)-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl benzoate (CID 66944875) is 2-[[(2S)-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl benzoate.

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

The canonical SMILES for 2-[[(2S)-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl benzoate is CCCC(C)OC(=O)Oc1ccc(C[C@H](NCCOC(=O)c2ccccc2)C(=O)OC)cc1OC(=O)OC(C)CCC.

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

The InChIKey is XOLMPYDPIIZWBY-OWWUNANSSA-N. The full InChI is InChI=1S/C31H41NO10/c1-6-11-21(3)39-30(35)41-26-16-15-23(20-27(26)42-31(36)40-22(4)12-7-2)19-25(29(34)37-5)32-17-18-38-28(33)24-13-9-8-10-14-24/h8-10,13-16,20-22,25,32H,6-7,11-12,17-19H2,1-5H3/t21?,22?,25-/m0/s1.

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

2-[[(2S)-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl benzoate has a molecular weight of 587.67 g/mol, XLogP of 5.63, 16 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(pentan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl benzoate is sourced from PubChem (CID 66944875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).