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

C28H43NO11 — CID 90782943

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

[(2S)-2-pentoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate (PubChem CID 90782943) has the molecular formula C28H43NO11 and a molecular weight of 569.65 g/mol. Its IUPAC name is [(2S)-2-pentoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate.

Molecular Properties

• Compound Name: [(2S)-2-pentoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
• PubChem CID: 90782943
• Molecular Formula: C28H43NO11
• Molecular Weight: 569.65 g/mol
• Exact Mass: 569.28
• IUPAC Name: [(2S)-2-pentoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
• SMILES: CCCCCOC(=O)O[C@@H](C)COC(=O)[C@@H](N)Cc1ccc(OC(=O)OC(C)(C)C)c(OC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C28H43NO11/c1-9-10-11-14-34-24(31)36-18(2)17-35-23(30)20(29)15-19-12-13-21(37-25(32)39-27(3,4)5)22(16-19)38-26(33)40-28(6,7)8/h12-13,16,18,20H,9-11,14-15,17,29H2,1-8H3/t18-,20-/m0/s1
• InChIKey: ZDRCPOOZZKKRIT-ICSRJNTNSA-N
• XLogP: 5.46
• TPSA: 158.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	569.65
LogP ≤ 5	5.46
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2S)-2-pentoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate (CID 90782943) is [(2S)-2-pentoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate.

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

The canonical SMILES for [(2S)-2-pentoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate is CCCCCOC(=O)O[C@@H](C)COC(=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)-2-pentoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate?

The InChIKey is ZDRCPOOZZKKRIT-ICSRJNTNSA-N. The full InChI is InChI=1S/C28H43NO11/c1-9-10-11-14-34-24(31)36-18(2)17-35-23(30)20(29)15-19-12-13-21(37-25(32)39-27(3,4)5)22(16-19)38-26(33)40-28(6,7)8/h12-13,16,18,20H,9-11,14-15,17,29H2,1-8H3/t18-,20-/m0/s1.

What are the key properties of [(2S)-2-pentoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate?

[(2S)-2-pentoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate has a molecular weight of 569.65 g/mol, XLogP of 5.46, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-pentoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate is sourced from PubChem (CID 90782943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).