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

C30H47NO9 — CID 91540477

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

[4-[(2S)-2-amino-3-[(2S)-1-(2-methylbutoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate (PubChem CID 91540477) 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-methylbutoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate.

Molecular Properties

• Compound Name: [4-[(2S)-2-amino-3-[(2S)-1-(2-methylbutoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate
• PubChem CID: 91540477
• Molecular Formula: C30H47NO9
• Molecular Weight: 565.70 g/mol
• Exact Mass: 565.33
• IUPAC Name: [4-[(2S)-2-amino-3-[(2S)-1-(2-methylbutoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate
• SMILES: CCCC(C)C(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)COC(=O)OCC(C)CC)cc1OC(=O)C(C)CCC
• InChI: InChI=1S/C30H47NO9/c1-8-11-20(5)27(32)39-25-14-13-23(16-26(25)40-28(33)21(6)12-9-2)15-24(31)29(34)38-22(7)18-37-30(35)36-17-19(4)10-3/h13-14,16,19-22,24H,8-12,15,17-18,31H2,1-7H3/t19?,20?,21?,22-,24-/m0/s1
• InChIKey: ZMJVSOICDYYSFC-BNDFGDQLSA-N
• XLogP: 5.37
• TPSA: 140.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• 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-methylbutoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate?

The IUPAC name of [4-[(2S)-2-amino-3-[(2S)-1-(2-methylbutoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate (CID 91540477) is [4-[(2S)-2-amino-3-[(2S)-1-(2-methylbutoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate.

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

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

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

The InChIKey is ZMJVSOICDYYSFC-BNDFGDQLSA-N. The full InChI is InChI=1S/C30H47NO9/c1-8-11-20(5)27(32)39-25-14-13-23(16-26(25)40-28(33)21(6)12-9-2)15-24(31)29(34)38-22(7)18-37-30(35)36-17-19(4)10-3/h13-14,16,19-22,24H,8-12,15,17-18,31H2,1-7H3/t19?,20?,21?,22-,24-/m0/s1.

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

[4-[(2S)-2-amino-3-[(2S)-1-(2-methylbutoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate has a molecular weight of 565.70 g/mol, XLogP of 5.37, 17 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-methylbutoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate is sourced from PubChem (CID 91540477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).