[(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]propanoyl]oxypropyl] cyclohexanecarboxylate

C27H39NO8 — CID 66947157

About [(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]propanoyl]oxypropyl] cyclohexanecarboxylate

[(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]propanoyl]oxypropyl] cyclohexanecarboxylate (PubChem CID 66947157) has the molecular formula C27H39NO8 and a molecular weight of 505.61 g/mol. Its IUPAC name is [(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]propanoyl]oxypropyl] cyclohexanecarboxylate.

Molecular Properties

• Compound Name: [(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]propanoyl]oxypropyl] cyclohexanecarboxylate
• PubChem CID: 66947157
• Molecular Formula: C27H39NO8
• Molecular Weight: 505.61 g/mol
• Exact Mass: 505.27
• IUPAC Name: [(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]propanoyl]oxypropyl] cyclohexanecarboxylate
• SMILES: CC(C)C(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)COC(=O)C2CCCCC2)cc1OC(=O)C(C)C
• InChI: InChI=1S/C27H39NO8/c1-16(2)24(29)35-22-12-11-19(14-23(22)36-25(30)17(3)4)13-21(28)27(32)34-18(5)15-33-26(31)20-9-7-6-8-10-20/h11-12,14,16-18,20-21H,6-10,13,15,28H2,1-5H3/t18-,21-/m0/s1
• InChIKey: UGIZLFLGRZBOBB-RXVVDRJESA-N
• XLogP: 3.73
• TPSA: 131.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.61
LogP ≤ 5	3.73
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 [(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]propanoyl]oxypropyl] cyclohexanecarboxylate?

The IUPAC name of [(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]propanoyl]oxypropyl] cyclohexanecarboxylate (CID 66947157) is [(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]propanoyl]oxypropyl] cyclohexanecarboxylate.

What is the SMILES notation for [(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]propanoyl]oxypropyl] cyclohexanecarboxylate?

The canonical SMILES for [(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]propanoyl]oxypropyl] cyclohexanecarboxylate is CC(C)C(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)COC(=O)C2CCCCC2)cc1OC(=O)C(C)C.

What is the InChIKey of [(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]propanoyl]oxypropyl] cyclohexanecarboxylate?

The InChIKey is UGIZLFLGRZBOBB-RXVVDRJESA-N. The full InChI is InChI=1S/C27H39NO8/c1-16(2)24(29)35-22-12-11-19(14-23(22)36-25(30)17(3)4)13-21(28)27(32)34-18(5)15-33-26(31)20-9-7-6-8-10-20/h11-12,14,16-18,20-21H,6-10,13,15,28H2,1-5H3/t18-,21-/m0/s1.

What are the key properties of [(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]propanoyl]oxypropyl] cyclohexanecarboxylate?

[(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]propanoyl]oxypropyl] cyclohexanecarboxylate has a molecular weight of 505.61 g/mol, XLogP of 3.73, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]propanoyl]oxypropyl] cyclohexanecarboxylate is sourced from PubChem (CID 66947157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).