[4-[(2S)-2-amino-3-oxo-3-[(2S)-1-phenoxycarbonyloxypropan-2-yl]oxypropyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate

C31H41NO9 — CID 90825470

About [4-[(2S)-2-amino-3-oxo-3-[(2S)-1-phenoxycarbonyloxypropan-2-yl]oxypropyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate

[4-[(2S)-2-amino-3-oxo-3-[(2S)-1-phenoxycarbonyloxypropan-2-yl]oxypropyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate (PubChem CID 90825470) has the molecular formula C31H41NO9 and a molecular weight of 571.67 g/mol. Its IUPAC name is [4-[(2S)-2-amino-3-oxo-3-[(2S)-1-phenoxycarbonyloxypropan-2-yl]oxypropyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate.

Molecular Properties

• Compound Name: [4-[(2S)-2-amino-3-oxo-3-[(2S)-1-phenoxycarbonyloxypropan-2-yl]oxypropyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
• PubChem CID: 90825470
• Molecular Formula: C31H41NO9
• Molecular Weight: 571.67 g/mol
• Exact Mass: 571.28
• IUPAC Name: [4-[(2S)-2-amino-3-oxo-3-[(2S)-1-phenoxycarbonyloxypropan-2-yl]oxypropyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
• SMILES: C[C@@H](COC(=O)Oc1ccccc1)OC(=O)[C@@H](N)Cc1ccc(OC(=O)CC(C)(C)C)c(OC(=O)CC(C)(C)C)c1
• InChI: InChI=1S/C31H41NO9/c1-20(19-37-29(36)39-22-11-9-8-10-12-22)38-28(35)23(32)15-21-13-14-24(40-26(33)17-30(2,3)4)25(16-21)41-27(34)18-31(5,6)7/h8-14,16,20,23H,15,17-19,32H2,1-7H3/t20-,23-/m0/s1
• InChIKey: UCJOZSIEPOQBNX-REWPJTCUSA-N
• XLogP: 5.39
• TPSA: 140.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.67
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-amino-3-oxo-3-[(2S)-1-phenoxycarbonyloxypropan-2-yl]oxypropyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate?

The IUPAC name of [4-[(2S)-2-amino-3-oxo-3-[(2S)-1-phenoxycarbonyloxypropan-2-yl]oxypropyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate (CID 90825470) is [4-[(2S)-2-amino-3-oxo-3-[(2S)-1-phenoxycarbonyloxypropan-2-yl]oxypropyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate.

What is the SMILES notation for [4-[(2S)-2-amino-3-oxo-3-[(2S)-1-phenoxycarbonyloxypropan-2-yl]oxypropyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate?

The canonical SMILES for [4-[(2S)-2-amino-3-oxo-3-[(2S)-1-phenoxycarbonyloxypropan-2-yl]oxypropyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate is C[C@@H](COC(=O)Oc1ccccc1)OC(=O)[C@@H](N)Cc1ccc(OC(=O)CC(C)(C)C)c(OC(=O)CC(C)(C)C)c1.

What is the InChIKey of [4-[(2S)-2-amino-3-oxo-3-[(2S)-1-phenoxycarbonyloxypropan-2-yl]oxypropyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate?

The InChIKey is UCJOZSIEPOQBNX-REWPJTCUSA-N. The full InChI is InChI=1S/C31H41NO9/c1-20(19-37-29(36)39-22-11-9-8-10-12-22)38-28(35)23(32)15-21-13-14-24(40-26(33)17-30(2,3)4)25(16-21)41-27(34)18-31(5,6)7/h8-14,16,20,23H,15,17-19,32H2,1-7H3/t20-,23-/m0/s1.

What are the key properties of [4-[(2S)-2-amino-3-oxo-3-[(2S)-1-phenoxycarbonyloxypropan-2-yl]oxypropyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate?

[4-[(2S)-2-amino-3-oxo-3-[(2S)-1-phenoxycarbonyloxypropan-2-yl]oxypropyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate has a molecular weight of 571.67 g/mol, XLogP of 5.39, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-2-amino-3-oxo-3-[(2S)-1-phenoxycarbonyloxypropan-2-yl]oxypropyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate is sourced from PubChem (CID 90825470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).