[4-[(2S)-2-amino-3-[(2S)-1-(2,2-dimethylpropoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate

C30H47NO9 — CID 66943832

About [4-[(2S)-2-amino-3-[(2S)-1-(2,2-dimethylpropoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate

[4-[(2S)-2-amino-3-[(2S)-1-(2,2-dimethylpropoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate (PubChem CID 66943832) has the molecular formula C30H47NO9 and a molecular weight of 565.70 g/mol. Its IUPAC name is [4-[(2S)-2-amino-3-[(2S)-1-(2,2-dimethylpropoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate.

Molecular Properties

• Compound Name: [4-[(2S)-2-amino-3-[(2S)-1-(2,2-dimethylpropoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate
• PubChem CID: 66943832
• Molecular Formula: C30H47NO9
• Molecular Weight: 565.70 g/mol
• Exact Mass: 565.33
• IUPAC Name: [4-[(2S)-2-amino-3-[(2S)-1-(2,2-dimethylpropoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate
• SMILES: CCC(C)CC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)COC(=O)OCC(C)(C)C)cc1OC(=O)CC(C)CC
• InChI: InChI=1S/C30H47NO9/c1-9-19(3)13-26(32)39-24-12-11-22(16-25(24)40-27(33)14-20(4)10-2)15-23(31)28(34)38-21(5)17-36-29(35)37-18-30(6,7)8/h11-12,16,19-21,23H,9-10,13-15,17-18,31H2,1-8H3/t19?,20?,21-,23-/m0/s1
• InChIKey: RBVREXKHZHCSDC-JRJYRQGGSA-N
• XLogP: 5.37
• TPSA: 140.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.70
LogP ≤ 5	5.37
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-(2,2-dimethylpropoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate?

The IUPAC name of [4-[(2S)-2-amino-3-[(2S)-1-(2,2-dimethylpropoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate (CID 66943832) is [4-[(2S)-2-amino-3-[(2S)-1-(2,2-dimethylpropoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate.

What is the SMILES notation for [4-[(2S)-2-amino-3-[(2S)-1-(2,2-dimethylpropoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate?

The canonical SMILES for [4-[(2S)-2-amino-3-[(2S)-1-(2,2-dimethylpropoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate is CCC(C)CC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)COC(=O)OCC(C)(C)C)cc1OC(=O)CC(C)CC.

What is the InChIKey of [4-[(2S)-2-amino-3-[(2S)-1-(2,2-dimethylpropoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate?

The InChIKey is RBVREXKHZHCSDC-JRJYRQGGSA-N. The full InChI is InChI=1S/C30H47NO9/c1-9-19(3)13-26(32)39-24-12-11-22(16-25(24)40-27(33)14-20(4)10-2)15-23(31)28(34)38-21(5)17-36-29(35)37-18-30(6,7)8/h11-12,16,19-21,23H,9-10,13-15,17-18,31H2,1-8H3/t19?,20?,21-,23-/m0/s1.

What are the key properties of [4-[(2S)-2-amino-3-[(2S)-1-(2,2-dimethylpropoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate?

[4-[(2S)-2-amino-3-[(2S)-1-(2,2-dimethylpropoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate has a molecular weight of 565.70 g/mol, XLogP of 5.37, 15 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-(2,2-dimethylpropoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate is sourced from PubChem (CID 66943832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).