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

C30H47NO10 — CID 66945840

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

2-[[(2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3,3-dimethylbutanoate (PubChem CID 66945840) has the molecular formula C30H47NO10 and a molecular weight of 581.70 g/mol. Its IUPAC name is 2-[[(2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3,3-dimethylbutanoate.

Molecular Properties

• Compound Name: 2-[[(2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3,3-dimethylbutanoate
• PubChem CID: 66945840
• Molecular Formula: C30H47NO10
• Molecular Weight: 581.70 g/mol
• Exact Mass: 581.32
• IUPAC Name: 2-[[(2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3,3-dimethylbutanoate
• SMILES: CCC(C)(C)OC(=O)Oc1ccc(C[C@H](NCCOC(=O)CC(C)(C)C)C(=O)OC)cc1OC(=O)OC(C)(C)CC
• InChI: InChI=1S/C30H47NO10/c1-11-29(6,7)40-26(34)38-22-14-13-20(18-23(22)39-27(35)41-30(8,9)12-2)17-21(25(33)36-10)31-15-16-37-24(32)19-28(3,4)5/h13-14,18,21,31H,11-12,15-17,19H2,1-10H3/t21-/m0/s1
• InChIKey: VVFNQMXCOMYPDB-NRFANRHFSA-N
• XLogP: 5.75
• TPSA: 135.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	581.70
LogP ≤ 5	5.75
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-methylbutan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3,3-dimethylbutanoate?

The IUPAC name of 2-[[(2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3,3-dimethylbutanoate (CID 66945840) is 2-[[(2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3,3-dimethylbutanoate.

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

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

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

The InChIKey is VVFNQMXCOMYPDB-NRFANRHFSA-N. The full InChI is InChI=1S/C30H47NO10/c1-11-29(6,7)40-26(34)38-22-14-13-20(18-23(22)39-27(35)41-30(8,9)12-2)17-21(25(33)36-10)31-15-16-37-24(32)19-28(3,4)5/h13-14,18,21,31H,11-12,15-17,19H2,1-10H3/t21-/m0/s1.

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

2-[[(2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3,3-dimethylbutanoate has a molecular weight of 581.70 g/mol, XLogP of 5.75, 14 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-methylbutan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3,3-dimethylbutanoate is sourced from PubChem (CID 66945840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).