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

C26H39NO10 — CID 66944848

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

2-[[(2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl butanoate (PubChem CID 66944848) has the molecular formula C26H39NO10 and a molecular weight of 525.60 g/mol. Its IUPAC name is 2-[[(2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl butanoate.

Molecular Properties

• Compound Name: 2-[[(2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl butanoate
• PubChem CID: 66944848
• Molecular Formula: C26H39NO10
• Molecular Weight: 525.60 g/mol
• Exact Mass: 525.26
• IUPAC Name: 2-[[(2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl butanoate
• SMILES: CCCC(=O)OCCN[C@@H](Cc1ccc(OC(=O)OC(C)(C)C)c(OC(=O)OC(C)(C)C)c1)C(=O)OC
• InChI: InChI=1S/C26H39NO10/c1-9-10-21(28)33-14-13-27-18(22(29)32-8)15-17-11-12-19(34-23(30)36-25(2,3)4)20(16-17)35-24(31)37-26(5,6)7/h11-12,16,18,27H,9-10,13-15H2,1-8H3/t18-/m0/s1
• InChIKey: KQVJMBJSNITLHY-SFHVURJKSA-N
• XLogP: 4.33
• TPSA: 135.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.60
LogP ≤ 5	4.33
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-methylpropan-2-yl)oxycarbonyloxy]phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl butanoate?

The IUPAC name of 2-[[(2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl butanoate (CID 66944848) is 2-[[(2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl butanoate.

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

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

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

The InChIKey is KQVJMBJSNITLHY-SFHVURJKSA-N. The full InChI is InChI=1S/C26H39NO10/c1-9-10-21(28)33-14-13-27-18(22(29)32-8)15-17-11-12-19(34-23(30)36-25(2,3)4)20(16-17)35-24(31)37-26(5,6)7/h11-12,16,18,27H,9-10,13-15H2,1-8H3/t18-/m0/s1.

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

2-[[(2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl butanoate has a molecular weight of 525.60 g/mol, XLogP of 4.33, 11 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-methylpropan-2-yl)oxycarbonyloxy]phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl butanoate is sourced from PubChem (CID 66944848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).