[4-[(2S)-2-amino-3-[(2S)-2-(3-methylbutoxycarbonyloxy)propoxy]-3-oxopropyl]-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate

C30H47NO9 — CID 91494833

About [4-[(2S)-2-amino-3-[(2S)-2-(3-methylbutoxycarbonyloxy)propoxy]-3-oxopropyl]-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate

[4-[(2S)-2-amino-3-[(2S)-2-(3-methylbutoxycarbonyloxy)propoxy]-3-oxopropyl]-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate (PubChem CID 91494833) has the molecular formula C30H47NO9 and a molecular weight of 565.70 g/mol. Its IUPAC name is [4-[(2S)-2-amino-3-[(2S)-2-(3-methylbutoxycarbonyloxy)propoxy]-3-oxopropyl]-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate.

Molecular Properties

• Compound Name: [4-[(2S)-2-amino-3-[(2S)-2-(3-methylbutoxycarbonyloxy)propoxy]-3-oxopropyl]-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
• PubChem CID: 91494833
• Molecular Formula: C30H47NO9
• Molecular Weight: 565.70 g/mol
• Exact Mass: 565.33
• IUPAC Name: [4-[(2S)-2-amino-3-[(2S)-2-(3-methylbutoxycarbonyloxy)propoxy]-3-oxopropyl]-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate
• SMILES: CC(C)CCOC(=O)O[C@@H](C)COC(=O)[C@@H](N)Cc1ccc(OC(=O)CCC(C)C)c(OC(=O)CCC(C)C)c1
• InChI: InChI=1S/C30H47NO9/c1-19(2)8-12-27(32)39-25-11-10-23(17-26(25)40-28(33)13-9-20(3)4)16-24(31)29(34)37-18-22(7)38-30(35)36-15-14-21(5)6/h10-11,17,19-22,24H,8-9,12-16,18,31H2,1-7H3/t22-,24-/m0/s1
• InChIKey: FXVLHEYNQXKNCR-UPVQGACJSA-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)-2-(3-methylbutoxycarbonyloxy)propoxy]-3-oxopropyl]-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate?

The IUPAC name of [4-[(2S)-2-amino-3-[(2S)-2-(3-methylbutoxycarbonyloxy)propoxy]-3-oxopropyl]-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate (CID 91494833) is [4-[(2S)-2-amino-3-[(2S)-2-(3-methylbutoxycarbonyloxy)propoxy]-3-oxopropyl]-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate.

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

The canonical SMILES for [4-[(2S)-2-amino-3-[(2S)-2-(3-methylbutoxycarbonyloxy)propoxy]-3-oxopropyl]-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate is CC(C)CCOC(=O)O[C@@H](C)COC(=O)[C@@H](N)Cc1ccc(OC(=O)CCC(C)C)c(OC(=O)CCC(C)C)c1.

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

The InChIKey is FXVLHEYNQXKNCR-UPVQGACJSA-N. The full InChI is InChI=1S/C30H47NO9/c1-19(2)8-12-27(32)39-25-11-10-23(17-26(25)40-28(33)13-9-20(3)4)16-24(31)29(34)37-18-22(7)38-30(35)36-15-14-21(5)6/h10-11,17,19-22,24H,8-9,12-16,18,31H2,1-7H3/t22-,24-/m0/s1.

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

[4-[(2S)-2-amino-3-[(2S)-2-(3-methylbutoxycarbonyloxy)propoxy]-3-oxopropyl]-2-(4-methylpentanoyloxy)phenyl] 4-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)-2-(3-methylbutoxycarbonyloxy)propoxy]-3-oxopropyl]-2-(4-methylpentanoyloxy)phenyl] 4-methylpentanoate is sourced from PubChem (CID 91494833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).