[4-[(2S)-2-amino-3-oxo-3-[(2S)-2-pentoxycarbonyloxypropoxy]propyl]-2-(2,3-dimethylbutanoyloxy)phenyl] 2,3-dimethylbutanoate

C30H47NO9 — CID 90699325

About [4-[(2S)-2-amino-3-oxo-3-[(2S)-2-pentoxycarbonyloxypropoxy]propyl]-2-(2,3-dimethylbutanoyloxy)phenyl] 2,3-dimethylbutanoate

[4-[(2S)-2-amino-3-oxo-3-[(2S)-2-pentoxycarbonyloxypropoxy]propyl]-2-(2,3-dimethylbutanoyloxy)phenyl] 2,3-dimethylbutanoate (PubChem CID 90699325) has the molecular formula C30H47NO9 and a molecular weight of 565.70 g/mol. Its IUPAC name is [4-[(2S)-2-amino-3-oxo-3-[(2S)-2-pentoxycarbonyloxypropoxy]propyl]-2-(2,3-dimethylbutanoyloxy)phenyl] 2,3-dimethylbutanoate.

Molecular Properties

• Compound Name: [4-[(2S)-2-amino-3-oxo-3-[(2S)-2-pentoxycarbonyloxypropoxy]propyl]-2-(2,3-dimethylbutanoyloxy)phenyl] 2,3-dimethylbutanoate
• PubChem CID: 90699325
• Molecular Formula: C30H47NO9
• Molecular Weight: 565.70 g/mol
• Exact Mass: 565.33
• IUPAC Name: [4-[(2S)-2-amino-3-oxo-3-[(2S)-2-pentoxycarbonyloxypropoxy]propyl]-2-(2,3-dimethylbutanoyloxy)phenyl] 2,3-dimethylbutanoate
• SMILES: CCCCCOC(=O)O[C@@H](C)COC(=O)[C@@H](N)Cc1ccc(OC(=O)C(C)C(C)C)c(OC(=O)C(C)C(C)C)c1
• InChI: InChI=1S/C30H47NO9/c1-9-10-11-14-36-30(35)38-20(6)17-37-29(34)24(31)15-23-12-13-25(39-27(32)21(7)18(2)3)26(16-23)40-28(33)22(8)19(4)5/h12-13,16,18-22,24H,9-11,14-15,17,31H2,1-8H3/t20-,21?,22?,24-/m0/s1
• InChIKey: NMSADXQQVZHYID-COCTWZSFSA-N
• XLogP: 5.23
• TPSA: 140.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.70
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-amino-3-oxo-3-[(2S)-2-pentoxycarbonyloxypropoxy]propyl]-2-(2,3-dimethylbutanoyloxy)phenyl] 2,3-dimethylbutanoate?

The IUPAC name of [4-[(2S)-2-amino-3-oxo-3-[(2S)-2-pentoxycarbonyloxypropoxy]propyl]-2-(2,3-dimethylbutanoyloxy)phenyl] 2,3-dimethylbutanoate (CID 90699325) is [4-[(2S)-2-amino-3-oxo-3-[(2S)-2-pentoxycarbonyloxypropoxy]propyl]-2-(2,3-dimethylbutanoyloxy)phenyl] 2,3-dimethylbutanoate.

What is the SMILES notation for [4-[(2S)-2-amino-3-oxo-3-[(2S)-2-pentoxycarbonyloxypropoxy]propyl]-2-(2,3-dimethylbutanoyloxy)phenyl] 2,3-dimethylbutanoate?

The canonical SMILES for [4-[(2S)-2-amino-3-oxo-3-[(2S)-2-pentoxycarbonyloxypropoxy]propyl]-2-(2,3-dimethylbutanoyloxy)phenyl] 2,3-dimethylbutanoate is CCCCCOC(=O)O[C@@H](C)COC(=O)[C@@H](N)Cc1ccc(OC(=O)C(C)C(C)C)c(OC(=O)C(C)C(C)C)c1.

What is the InChIKey of [4-[(2S)-2-amino-3-oxo-3-[(2S)-2-pentoxycarbonyloxypropoxy]propyl]-2-(2,3-dimethylbutanoyloxy)phenyl] 2,3-dimethylbutanoate?

The InChIKey is NMSADXQQVZHYID-COCTWZSFSA-N. The full InChI is InChI=1S/C30H47NO9/c1-9-10-11-14-36-30(35)38-20(6)17-37-29(34)24(31)15-23-12-13-25(39-27(32)21(7)18(2)3)26(16-23)40-28(33)22(8)19(4)5/h12-13,16,18-22,24H,9-11,14-15,17,31H2,1-8H3/t20-,21?,22?,24-/m0/s1.

What are the key properties of [4-[(2S)-2-amino-3-oxo-3-[(2S)-2-pentoxycarbonyloxypropoxy]propyl]-2-(2,3-dimethylbutanoyloxy)phenyl] 2,3-dimethylbutanoate?

[4-[(2S)-2-amino-3-oxo-3-[(2S)-2-pentoxycarbonyloxypropoxy]propyl]-2-(2,3-dimethylbutanoyloxy)phenyl] 2,3-dimethylbutanoate has a molecular weight of 565.70 g/mol, XLogP of 5.23, 16 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)-2-pentoxycarbonyloxypropoxy]propyl]-2-(2,3-dimethylbutanoyloxy)phenyl] 2,3-dimethylbutanoate is sourced from PubChem (CID 90699325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).