[4-[(2S)-2-amino-3-[(2S)-3-(3-methylbutanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate

C30H47NO8 — CID 66947241

About [4-[(2S)-2-amino-3-[(2S)-3-(3-methylbutanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate

[4-[(2S)-2-amino-3-[(2S)-3-(3-methylbutanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate (PubChem CID 66947241) has the molecular formula C30H47NO8 and a molecular weight of 549.71 g/mol. Its IUPAC name is [4-[(2S)-2-amino-3-[(2S)-3-(3-methylbutanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate.

Molecular Properties

• Compound Name: [4-[(2S)-2-amino-3-[(2S)-3-(3-methylbutanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate
• PubChem CID: 66947241
• Molecular Formula: C30H47NO8
• Molecular Weight: 549.71 g/mol
• Exact Mass: 549.33
• IUPAC Name: [4-[(2S)-2-amino-3-[(2S)-3-(3-methylbutanoyloxy)butan-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)C(C)OC(=O)CC(C)C)cc1OC(=O)C(C)CCC
• InChI: InChI=1S/C30H47NO8/c1-9-11-19(5)28(33)38-25-14-13-23(17-26(25)39-29(34)20(6)12-10-2)16-24(31)30(35)37-22(8)21(7)36-27(32)15-18(3)4/h13-14,17-22,24H,9-12,15-16,31H2,1-8H3/t19?,20?,21?,22-,24-/m0/s1
• InChIKey: DSDDWADOLAPYFS-BNDFGDQLSA-N
• XLogP: 5.15
• TPSA: 131.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.71
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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)-3-(3-methylbutanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate?

The IUPAC name of [4-[(2S)-2-amino-3-[(2S)-3-(3-methylbutanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate (CID 66947241) is [4-[(2S)-2-amino-3-[(2S)-3-(3-methylbutanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate.

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

The canonical SMILES for [4-[(2S)-2-amino-3-[(2S)-3-(3-methylbutanoyloxy)butan-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)C(C)OC(=O)CC(C)C)cc1OC(=O)C(C)CCC.

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

The InChIKey is DSDDWADOLAPYFS-BNDFGDQLSA-N. The full InChI is InChI=1S/C30H47NO8/c1-9-11-19(5)28(33)38-25-14-13-23(17-26(25)39-29(34)20(6)12-10-2)16-24(31)30(35)37-22(8)21(7)36-27(32)15-18(3)4/h13-14,17-22,24H,9-12,15-16,31H2,1-8H3/t19?,20?,21?,22-,24-/m0/s1.

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

[4-[(2S)-2-amino-3-[(2S)-3-(3-methylbutanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate has a molecular weight of 549.71 g/mol, XLogP of 5.15, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-2-amino-3-[(2S)-3-(3-methylbutanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate is sourced from PubChem (CID 66947241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).