[(2S)-2-(2-methylpropoxycarbonyloxy)propyl] (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate

C29H45NO11 — CID 91536915

About [(2S)-2-(2-methylpropoxycarbonyloxy)propyl] (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate

[(2S)-2-(2-methylpropoxycarbonyloxy)propyl] (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate (PubChem CID 91536915) has the molecular formula C29H45NO11 and a molecular weight of 583.68 g/mol. Its IUPAC name is [(2S)-2-(2-methylpropoxycarbonyloxy)propyl] (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate.

Molecular Properties

• Compound Name: [(2S)-2-(2-methylpropoxycarbonyloxy)propyl] (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate
• PubChem CID: 91536915
• Molecular Formula: C29H45NO11
• Molecular Weight: 583.68 g/mol
• Exact Mass: 583.30
• IUPAC Name: [(2S)-2-(2-methylpropoxycarbonyloxy)propyl] (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate
• SMILES: CC(C)COC(=O)O[C@@H](C)COC(=O)[C@@H](N)Cc1ccc(OC(=O)OC(C)C(C)C)c(OC(=O)OC(C)C(C)C)c1
• InChI: InChI=1S/C29H45NO11/c1-16(2)14-36-27(32)37-19(7)15-35-26(31)23(30)12-22-10-11-24(40-28(33)38-20(8)17(3)4)25(13-22)41-29(34)39-21(9)18(5)6/h10-11,13,16-21,23H,12,14-15,30H2,1-9H3/t19-,20?,21?,23-/m0/s1
• InChIKey: JAWVQAYLVNGRPI-XLLVLBFCSA-N
• XLogP: 5.42
• TPSA: 158.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	583.68
LogP ≤ 5	5.42
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)-2-(2-methylpropoxycarbonyloxy)propyl] (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate?

The IUPAC name of [(2S)-2-(2-methylpropoxycarbonyloxy)propyl] (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate (CID 91536915) is [(2S)-2-(2-methylpropoxycarbonyloxy)propyl] (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate.

What is the SMILES notation for [(2S)-2-(2-methylpropoxycarbonyloxy)propyl] (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate?

The canonical SMILES for [(2S)-2-(2-methylpropoxycarbonyloxy)propyl] (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate is CC(C)COC(=O)O[C@@H](C)COC(=O)[C@@H](N)Cc1ccc(OC(=O)OC(C)C(C)C)c(OC(=O)OC(C)C(C)C)c1.

What is the InChIKey of [(2S)-2-(2-methylpropoxycarbonyloxy)propyl] (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate?

The InChIKey is JAWVQAYLVNGRPI-XLLVLBFCSA-N. The full InChI is InChI=1S/C29H45NO11/c1-16(2)14-36-27(32)37-19(7)15-35-26(31)23(30)12-22-10-11-24(40-28(33)38-20(8)17(3)4)25(13-22)41-29(34)39-21(9)18(5)6/h10-11,13,16-21,23H,12,14-15,30H2,1-9H3/t19-,20?,21?,23-/m0/s1.

What are the key properties of [(2S)-2-(2-methylpropoxycarbonyloxy)propyl] (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate?

[(2S)-2-(2-methylpropoxycarbonyloxy)propyl] (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate has a molecular weight of 583.68 g/mol, XLogP of 5.42, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-(2-methylpropoxycarbonyloxy)propyl] (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate is sourced from PubChem (CID 91536915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).