[(3S)-3-[(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate

C32H49NO8 — CID 66951651

About [(3S)-3-[(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate

[(3S)-3-[(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate (PubChem CID 66951651) has the molecular formula C32H49NO8 and a molecular weight of 575.74 g/mol. Its IUPAC name is [(3S)-3-[(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate.

Molecular Properties

• Compound Name: [(3S)-3-[(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate
• PubChem CID: 66951651
• Molecular Formula: C32H49NO8
• Molecular Weight: 575.74 g/mol
• Exact Mass: 575.35
• IUPAC Name: [(3S)-3-[(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate
• SMILES: CC(C)CCC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)C(C)OC(=O)C2CCCCC2)cc1OC(=O)CCC(C)C
• InChI: InChI=1S/C32H49NO8/c1-20(2)12-16-29(34)40-27-15-14-24(19-28(27)41-30(35)17-13-21(3)4)18-26(33)32(37)39-23(6)22(5)38-31(36)25-10-8-7-9-11-25/h14-15,19-23,25-26H,7-13,16-18,33H2,1-6H3/t22?,23-,26-/m0/s1
• InChIKey: YUQVAAPTVACARF-RGXIATLPSA-N
• XLogP: 5.68
• TPSA: 131.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.74
LogP ≤ 5	5.68
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 [(3S)-3-[(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate?

The IUPAC name of [(3S)-3-[(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate (CID 66951651) is [(3S)-3-[(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate.

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

The canonical SMILES for [(3S)-3-[(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate is CC(C)CCC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)C(C)OC(=O)C2CCCCC2)cc1OC(=O)CCC(C)C.

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

The InChIKey is YUQVAAPTVACARF-RGXIATLPSA-N. The full InChI is InChI=1S/C32H49NO8/c1-20(2)12-16-29(34)40-27-15-14-24(19-28(27)41-30(35)17-13-21(3)4)18-26(33)32(37)39-23(6)22(5)38-31(36)25-10-8-7-9-11-25/h14-15,19-23,25-26H,7-13,16-18,33H2,1-6H3/t22?,23-,26-/m0/s1.

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

[(3S)-3-[(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate has a molecular weight of 575.74 g/mol, XLogP of 5.68, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate is sourced from PubChem (CID 66951651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).