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

C22H31NO10 — CID 66946270

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

2-[[(2S)-3-[3,4-bis(methoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3,3-dimethylbutanoate (PubChem CID 66946270) has the molecular formula C22H31NO10 and a molecular weight of 469.49 g/mol. Its IUPAC name is 2-[[(2S)-3-[3,4-bis(methoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3,3-dimethylbutanoate.

Molecular Properties

• Compound Name: 2-[[(2S)-3-[3,4-bis(methoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3,3-dimethylbutanoate
• PubChem CID: 66946270
• Molecular Formula: C22H31NO10
• Molecular Weight: 469.49 g/mol
• Exact Mass: 469.19
• IUPAC Name: 2-[[(2S)-3-[3,4-bis(methoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3,3-dimethylbutanoate
• SMILES: COC(=O)Oc1ccc(C[C@H](NCCOC(=O)CC(C)(C)C)C(=O)OC)cc1OC(=O)OC
• InChI: InChI=1S/C22H31NO10/c1-22(2,3)13-18(24)31-10-9-23-15(19(25)28-4)11-14-7-8-16(32-20(26)29-5)17(12-14)33-21(27)30-6/h7-8,12,15,23H,9-11,13H2,1-6H3/t15-/m0/s1
• InChIKey: PKBCTFGDCGNIBE-HNNXBMFYSA-N
• XLogP: 2.63
• TPSA: 135.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.49
LogP ≤ 5	2.63
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(methoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3,3-dimethylbutanoate?

The IUPAC name of 2-[[(2S)-3-[3,4-bis(methoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3,3-dimethylbutanoate (CID 66946270) is 2-[[(2S)-3-[3,4-bis(methoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3,3-dimethylbutanoate.

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

The canonical SMILES for 2-[[(2S)-3-[3,4-bis(methoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3,3-dimethylbutanoate is COC(=O)Oc1ccc(C[C@H](NCCOC(=O)CC(C)(C)C)C(=O)OC)cc1OC(=O)OC.

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

The InChIKey is PKBCTFGDCGNIBE-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H31NO10/c1-22(2,3)13-18(24)31-10-9-23-15(19(25)28-4)11-14-7-8-16(32-20(26)29-5)17(12-14)33-21(27)30-6/h7-8,12,15,23H,9-11,13H2,1-6H3/t15-/m0/s1.

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

2-[[(2S)-3-[3,4-bis(methoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3,3-dimethylbutanoate has a molecular weight of 469.49 g/mol, XLogP of 2.63, 10 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(methoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3,3-dimethylbutanoate is sourced from PubChem (CID 66946270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).