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

C28H43NO8 — CID 66944642

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

2-[[(2S)-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylpentanoate (PubChem CID 66944642) has the molecular formula C28H43NO8 and a molecular weight of 521.65 g/mol. Its IUPAC name is 2-[[(2S)-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylpentanoate.

Molecular Properties

• Compound Name: 2-[[(2S)-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylpentanoate
• PubChem CID: 66944642
• Molecular Formula: C28H43NO8
• Molecular Weight: 521.65 g/mol
• Exact Mass: 521.30
• IUPAC Name: 2-[[(2S)-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylpentanoate
• SMILES: CCCC(C)C(=O)OCCN[C@@H](Cc1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1)C(=O)OC
• InChI: InChI=1S/C28H43NO8/c1-10-11-18(2)23(30)35-15-14-29-20(24(31)34-9)16-19-12-13-21(36-25(32)27(3,4)5)22(17-19)37-26(33)28(6,7)8/h12-13,17-18,20,29H,10-11,14-16H2,1-9H3/t18?,20-/m0/s1
• InChIKey: BKQIVZVOOLYPNE-IJHRGXPZSA-N
• XLogP: 4.24
• TPSA: 117.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.65
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[(2S)-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylpentanoate (CID 66944642) is 2-[[(2S)-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylpentanoate.

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

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

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

The InChIKey is BKQIVZVOOLYPNE-IJHRGXPZSA-N. The full InChI is InChI=1S/C28H43NO8/c1-10-11-18(2)23(30)35-15-14-29-20(24(31)34-9)16-19-12-13-21(36-25(32)27(3,4)5)22(17-19)37-26(33)28(6,7)8/h12-13,17-18,20,29H,10-11,14-16H2,1-9H3/t18?,20-/m0/s1.

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

2-[[(2S)-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylpentanoate has a molecular weight of 521.65 g/mol, XLogP of 4.24, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylpentanoate is sourced from PubChem (CID 66944642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).