[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropan-2-yl] cyclohexanecarboxylate

C29H43NO8 — CID 90907520

About [(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropan-2-yl] cyclohexanecarboxylate

[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropan-2-yl] cyclohexanecarboxylate (PubChem CID 90907520) has the molecular formula C29H43NO8 and a molecular weight of 533.66 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropan-2-yl] cyclohexanecarboxylate.

Molecular Properties

• Compound Name: [(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropan-2-yl] cyclohexanecarboxylate
• PubChem CID: 90907520
• Molecular Formula: C29H43NO8
• Molecular Weight: 533.66 g/mol
• Exact Mass: 533.30
• IUPAC Name: [(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropan-2-yl] cyclohexanecarboxylate
• SMILES: C[C@@H](COC(=O)[C@@H](N)Cc1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1)OC(=O)C1CCCCC1
• InChI: InChI=1S/C29H43NO8/c1-18(36-24(31)20-11-9-8-10-12-20)17-35-25(32)21(30)15-19-13-14-22(37-26(33)28(2,3)4)23(16-19)38-27(34)29(5,6)7/h13-14,16,18,20-21H,8-12,15,17,30H2,1-7H3/t18-,21-/m0/s1
• InChIKey: LYONHKQPFUHPBN-RXVVDRJESA-N
• XLogP: 4.51
• TPSA: 131.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.66
LogP ≤ 5	4.51
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)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropan-2-yl] cyclohexanecarboxylate?

The IUPAC name of [(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropan-2-yl] cyclohexanecarboxylate (CID 90907520) is [(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropan-2-yl] cyclohexanecarboxylate.

What is the SMILES notation for [(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropan-2-yl] cyclohexanecarboxylate?

The canonical SMILES for [(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropan-2-yl] cyclohexanecarboxylate is C[C@@H](COC(=O)[C@@H](N)Cc1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1)OC(=O)C1CCCCC1.

What is the InChIKey of [(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropan-2-yl] cyclohexanecarboxylate?

The InChIKey is LYONHKQPFUHPBN-RXVVDRJESA-N. The full InChI is InChI=1S/C29H43NO8/c1-18(36-24(31)20-11-9-8-10-12-20)17-35-25(32)21(30)15-19-13-14-22(37-26(33)28(2,3)4)23(16-19)38-27(34)29(5,6)7/h13-14,16,18,20-21H,8-12,15,17,30H2,1-7H3/t18-,21-/m0/s1.

What are the key properties of [(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropan-2-yl] cyclohexanecarboxylate?

[(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropan-2-yl] cyclohexanecarboxylate has a molecular weight of 533.66 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]propanoyl]oxypropan-2-yl] cyclohexanecarboxylate is sourced from PubChem (CID 90907520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).