(2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid

C30H47NO9 — CID 66943585

About (2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid

(2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid (PubChem CID 66943585) has the molecular formula C30H47NO9 and a molecular weight of 565.70 g/mol. Its IUPAC name is (2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid
• PubChem CID: 66943585
• Molecular Formula: C30H47NO9
• Molecular Weight: 565.70 g/mol
• Exact Mass: 565.33
• IUPAC Name: (2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid
• SMILES: CCCCCC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)OCC(C)(C)C)C(=O)O)cc1OC(=O)CCCCC
• InChI: InChI=1S/C30H47NO9/c1-7-9-11-13-26(32)39-24-16-15-22(18-25(24)40-27(33)14-12-10-8-2)17-23(28(34)35)31-19-21(3)38-29(36)37-20-30(4,5)6/h15-16,18,21,23,31H,7-14,17,19-20H2,1-6H3,(H,34,35)/t21?,23-/m0/s1
• InChIKey: YMRZIFYYSZJAPA-YANBTOMASA-N
• XLogP: 5.83
• TPSA: 137.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.70
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 (2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid?

The IUPAC name of (2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid (CID 66943585) is (2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid.

What is the SMILES notation for (2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid?

The canonical SMILES for (2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid is CCCCCC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)OCC(C)(C)C)C(=O)O)cc1OC(=O)CCCCC.

What is the InChIKey of (2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid?

The InChIKey is YMRZIFYYSZJAPA-YANBTOMASA-N. The full InChI is InChI=1S/C30H47NO9/c1-7-9-11-13-26(32)39-24-16-15-22(18-25(24)40-27(33)14-12-10-8-2)17-23(28(34)35)31-19-21(3)38-29(36)37-20-30(4,5)6/h15-16,18,21,23,31H,7-14,17,19-20H2,1-6H3,(H,34,35)/t21?,23-/m0/s1.

What are the key properties of (2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid?

(2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid has a molecular weight of 565.70 g/mol, XLogP of 5.83, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid is sourced from PubChem (CID 66943585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).