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

C28H43NO8 — CID 66944122

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

2-[[(2S)-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2,3-dimethylbutanoate (PubChem CID 66944122) 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 2,3-dimethylbutanoate.

Molecular Properties

• Compound Name: 2-[[(2S)-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2,3-dimethylbutanoate
• PubChem CID: 66944122
• 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 2,3-dimethylbutanoate
• SMILES: COC(=O)[C@H](Cc1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1)NCCOC(=O)C(C)C(C)C
• InChI: InChI=1S/C28H43NO8/c1-17(2)18(3)23(30)35-14-13-29-20(24(31)34-10)15-19-11-12-21(36-25(32)27(4,5)6)22(16-19)37-26(33)28(7,8)9/h11-12,16-18,20,29H,13-15H2,1-10H3/t18?,20-/m0/s1
• InChIKey: VYZSMTNSDCOUDV-IJHRGXPZSA-N
• XLogP: 4.10
• TPSA: 117.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.65
LogP ≤ 5	4.10
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 2,3-dimethylbutanoate?

The IUPAC name of 2-[[(2S)-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2,3-dimethylbutanoate (CID 66944122) is 2-[[(2S)-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2,3-dimethylbutanoate.

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

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

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

The InChIKey is VYZSMTNSDCOUDV-IJHRGXPZSA-N. The full InChI is InChI=1S/C28H43NO8/c1-17(2)18(3)23(30)35-14-13-29-20(24(31)34-10)15-19-11-12-21(36-25(32)27(4,5)6)22(16-19)37-26(33)28(7,8)9/h11-12,16-18,20,29H,13-15H2,1-10H3/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 2,3-dimethylbutanoate?

2-[[(2S)-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2,3-dimethylbutanoate has a molecular weight of 521.65 g/mol, XLogP of 4.10, 11 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 2,3-dimethylbutanoate is sourced from PubChem (CID 66944122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).