[4-[(2S)-2-amino-3-[(2S)-1-cyclohexyloxycarbonyloxypropan-2-yl]oxy-3-oxopropyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate

C31H47NO9 — CID 66944783

About [4-[(2S)-2-amino-3-[(2S)-1-cyclohexyloxycarbonyloxypropan-2-yl]oxy-3-oxopropyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate

[4-[(2S)-2-amino-3-[(2S)-1-cyclohexyloxycarbonyloxypropan-2-yl]oxy-3-oxopropyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate (PubChem CID 66944783) has the molecular formula C31H47NO9 and a molecular weight of 577.72 g/mol. Its IUPAC name is [4-[(2S)-2-amino-3-[(2S)-1-cyclohexyloxycarbonyloxypropan-2-yl]oxy-3-oxopropyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: [4-[(2S)-2-amino-3-[(2S)-1-cyclohexyloxycarbonyloxypropan-2-yl]oxy-3-oxopropyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate
• PubChem CID: 66944783
• Molecular Formula: C31H47NO9
• Molecular Weight: 577.72 g/mol
• Exact Mass: 577.33
• IUPAC Name: [4-[(2S)-2-amino-3-[(2S)-1-cyclohexyloxycarbonyloxypropan-2-yl]oxy-3-oxopropyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)COC(=O)OC2CCCCC2)cc1OC(=O)C(C)(C)CC
• InChI: InChI=1S/C31H47NO9/c1-8-30(4,5)27(34)40-24-16-15-21(18-25(24)41-28(35)31(6,7)9-2)17-23(32)26(33)38-20(3)19-37-29(36)39-22-13-11-10-12-14-22/h15-16,18,20,22-23H,8-14,17,19,32H2,1-7H3/t20-,23-/m0/s1
• InChIKey: MGJMBLXMGNJZNK-REWPJTCUSA-N
• XLogP: 5.66
• TPSA: 140.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.72
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-amino-3-[(2S)-1-cyclohexyloxycarbonyloxypropan-2-yl]oxy-3-oxopropyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate?

The IUPAC name of [4-[(2S)-2-amino-3-[(2S)-1-cyclohexyloxycarbonyloxypropan-2-yl]oxy-3-oxopropyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate (CID 66944783) is [4-[(2S)-2-amino-3-[(2S)-1-cyclohexyloxycarbonyloxypropan-2-yl]oxy-3-oxopropyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate.

What is the SMILES notation for [4-[(2S)-2-amino-3-[(2S)-1-cyclohexyloxycarbonyloxypropan-2-yl]oxy-3-oxopropyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate?

The canonical SMILES for [4-[(2S)-2-amino-3-[(2S)-1-cyclohexyloxycarbonyloxypropan-2-yl]oxy-3-oxopropyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)COC(=O)OC2CCCCC2)cc1OC(=O)C(C)(C)CC.

What is the InChIKey of [4-[(2S)-2-amino-3-[(2S)-1-cyclohexyloxycarbonyloxypropan-2-yl]oxy-3-oxopropyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate?

The InChIKey is MGJMBLXMGNJZNK-REWPJTCUSA-N. The full InChI is InChI=1S/C31H47NO9/c1-8-30(4,5)27(34)40-24-16-15-21(18-25(24)41-28(35)31(6,7)9-2)17-23(32)26(33)38-20(3)19-37-29(36)39-22-13-11-10-12-14-22/h15-16,18,20,22-23H,8-14,17,19,32H2,1-7H3/t20-,23-/m0/s1.

What are the key properties of [4-[(2S)-2-amino-3-[(2S)-1-cyclohexyloxycarbonyloxypropan-2-yl]oxy-3-oxopropyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate?

[4-[(2S)-2-amino-3-[(2S)-1-cyclohexyloxycarbonyloxypropan-2-yl]oxy-3-oxopropyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate has a molecular weight of 577.72 g/mol, XLogP of 5.66, 13 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-[(2S)-1-cyclohexyloxycarbonyloxypropan-2-yl]oxy-3-oxopropyl]-2-(2,2-dimethylbutanoyloxy)phenyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 66944783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).