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

C29H45NO9 — CID 66947055

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

(2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]propylamino]propanoic acid (PubChem CID 66947055) has the molecular formula C29H45NO9 and a molecular weight of 551.68 g/mol. Its IUPAC name is (2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]propylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]propylamino]propanoic acid
• PubChem CID: 66947055
• Molecular Formula: C29H45NO9
• Molecular Weight: 551.68 g/mol
• Exact Mass: 551.31
• IUPAC Name: (2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]propylamino]propanoic acid
• SMILES: CCCCCC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)OC(C)(C)C)C(=O)O)cc1OC(=O)CCCCC
• InChI: InChI=1S/C29H45NO9/c1-7-9-11-13-25(31)37-23-16-15-21(18-24(23)38-26(32)14-12-10-8-2)17-22(27(33)34)30-19-20(3)36-28(35)39-29(4,5)6/h15-16,18,20,22,30H,7-14,17,19H2,1-6H3,(H,33,34)/t20?,22-/m0/s1
• InChIKey: LLQFKFFWLSZMSJ-IAXKEJLGSA-N
• XLogP: 5.58
• TPSA: 137.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.68
LogP ≤ 5	5.58
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-methylpropan-2-yl)oxycarbonyloxy]propylamino]propanoic acid?

The IUPAC name of (2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]propylamino]propanoic acid (CID 66947055) is (2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]propylamino]propanoic acid.

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

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

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

The InChIKey is LLQFKFFWLSZMSJ-IAXKEJLGSA-N. The full InChI is InChI=1S/C29H45NO9/c1-7-9-11-13-25(31)37-23-16-15-21(18-24(23)38-26(32)14-12-10-8-2)17-22(27(33)34)30-19-20(3)36-28(35)39-29(4,5)6/h15-16,18,20,22,30H,7-14,17,19H2,1-6H3,(H,33,34)/t20?,22-/m0/s1.

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

(2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]propylamino]propanoic acid has a molecular weight of 551.68 g/mol, XLogP of 5.58, 17 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-methylpropan-2-yl)oxycarbonyloxy]propylamino]propanoic acid is sourced from PubChem (CID 66947055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).