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

C28H43NO10 — CID 66944938

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

2-[[(2S)-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl butanoate (PubChem CID 66944938) has the molecular formula C28H43NO10 and a molecular weight of 553.65 g/mol. Its IUPAC name is 2-[[(2S)-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl butanoate.

Molecular Properties

• Compound Name: 2-[[(2S)-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl butanoate
• PubChem CID: 66944938
• Molecular Formula: C28H43NO10
• Molecular Weight: 553.65 g/mol
• Exact Mass: 553.29
• IUPAC Name: 2-[[(2S)-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl butanoate
• SMILES: CCCC(=O)OCCN[C@@H](Cc1ccc(OC(=O)OC(C)CCC)c(OC(=O)OC(C)CCC)c1)C(=O)OC
• InChI: InChI=1S/C28H43NO10/c1-7-10-19(4)36-27(32)38-23-14-13-21(18-24(23)39-28(33)37-20(5)11-8-2)17-22(26(31)34-6)29-15-16-35-25(30)12-9-3/h13-14,18-20,22,29H,7-12,15-17H2,1-6H3/t19?,20?,22-/m0/s1
• InChIKey: VWGMSABCIZGGGP-AOMIVXANSA-N
• XLogP: 5.11
• TPSA: 135.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	553.65
LogP ≤ 5	5.11
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 butanoate?

The IUPAC name of 2-[[(2S)-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl butanoate (CID 66944938) is 2-[[(2S)-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl butanoate.

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

The canonical SMILES for 2-[[(2S)-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl butanoate is CCCC(=O)OCCN[C@@H](Cc1ccc(OC(=O)OC(C)CCC)c(OC(=O)OC(C)CCC)c1)C(=O)OC.

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

The InChIKey is VWGMSABCIZGGGP-AOMIVXANSA-N. The full InChI is InChI=1S/C28H43NO10/c1-7-10-19(4)36-27(32)38-23-14-13-21(18-24(23)39-28(33)37-20(5)11-8-2)17-22(26(31)34-6)29-15-16-35-25(30)12-9-3/h13-14,18-20,22,29H,7-12,15-17H2,1-6H3/t19?,20?,22-/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 butanoate?

2-[[(2S)-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl butanoate has a molecular weight of 553.65 g/mol, XLogP of 5.11, 17 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 butanoate is sourced from PubChem (CID 66944938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).