[(2S)-1-cyclohexyloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate

C29H43NO11 — CID 66943841

About [(2S)-1-cyclohexyloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate

[(2S)-1-cyclohexyloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate (PubChem CID 66943841) has the molecular formula C29H43NO11 and a molecular weight of 581.66 g/mol. Its IUPAC name is [(2S)-1-cyclohexyloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate.

Molecular Properties

• Compound Name: [(2S)-1-cyclohexyloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
• PubChem CID: 66943841
• Molecular Formula: C29H43NO11
• Molecular Weight: 581.66 g/mol
• Exact Mass: 581.28
• IUPAC Name: [(2S)-1-cyclohexyloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
• SMILES: C[C@@H](COC(=O)OC1CCCCC1)OC(=O)[C@@H](N)Cc1ccc(OC(=O)OC(C)(C)C)c(OC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C29H43NO11/c1-18(17-35-25(32)37-20-11-9-8-10-12-20)36-24(31)21(30)15-19-13-14-22(38-26(33)40-28(2,3)4)23(16-19)39-27(34)41-29(5,6)7/h13-14,16,18,20-21H,8-12,15,17,30H2,1-7H3/t18-,21-/m0/s1
• InChIKey: QDGXHQKIPFJCBX-RXVVDRJESA-N
• XLogP: 5.60
• TPSA: 158.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	581.66
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-cyclohexyloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate?

The IUPAC name of [(2S)-1-cyclohexyloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate (CID 66943841) is [(2S)-1-cyclohexyloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate.

What is the SMILES notation for [(2S)-1-cyclohexyloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate?

The canonical SMILES for [(2S)-1-cyclohexyloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate is C[C@@H](COC(=O)OC1CCCCC1)OC(=O)[C@@H](N)Cc1ccc(OC(=O)OC(C)(C)C)c(OC(=O)OC(C)(C)C)c1.

What is the InChIKey of [(2S)-1-cyclohexyloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate?

The InChIKey is QDGXHQKIPFJCBX-RXVVDRJESA-N. The full InChI is InChI=1S/C29H43NO11/c1-18(17-35-25(32)37-20-11-9-8-10-12-20)36-24(31)21(30)15-19-13-14-22(38-26(33)40-28(2,3)4)23(16-19)39-27(34)41-29(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-cyclohexyloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate?

[(2S)-1-cyclohexyloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate has a molecular weight of 581.66 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-cyclohexyloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate is sourced from PubChem (CID 66943841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).