[(2S)-2-methoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate

C22H31NO11 — CID 91070250

About [(2S)-2-methoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate

[(2S)-2-methoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate (PubChem CID 91070250) has the molecular formula C22H31NO11 and a molecular weight of 485.49 g/mol. Its IUPAC name is [(2S)-2-methoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate.

Molecular Properties

• Compound Name: [(2S)-2-methoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate
• PubChem CID: 91070250
• Molecular Formula: C22H31NO11
• Molecular Weight: 485.49 g/mol
• Exact Mass: 485.19
• IUPAC Name: [(2S)-2-methoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate
• SMILES: COC(=O)O[C@@H](C)COC(=O)[C@@H](N)Cc1ccc(OC(=O)OC(C)C)c(OC(=O)OC(C)C)c1
• InChI: InChI=1S/C22H31NO11/c1-12(2)30-21(26)33-17-8-7-15(10-18(17)34-22(27)31-13(3)4)9-16(23)19(24)29-11-14(5)32-20(25)28-6/h7-8,10,12-14,16H,9,11,23H2,1-6H3/t14-,16-/m0/s1
• InChIKey: TXTQCUGUNRPQKE-HOCLYGCPSA-N
• XLogP: 3.12
• TPSA: 158.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.49
LogP ≤ 5	3.12
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-methoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate?

The IUPAC name of [(2S)-2-methoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate (CID 91070250) is [(2S)-2-methoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate.

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

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

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

The InChIKey is TXTQCUGUNRPQKE-HOCLYGCPSA-N. The full InChI is InChI=1S/C22H31NO11/c1-12(2)30-21(26)33-17-8-7-15(10-18(17)34-22(27)31-13(3)4)9-16(23)19(24)29-11-14(5)32-20(25)28-6/h7-8,10,12-14,16H,9,11,23H2,1-6H3/t14-,16-/m0/s1.

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

[(2S)-2-methoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate has a molecular weight of 485.49 g/mol, XLogP of 3.12, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-methoxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate is sourced from PubChem (CID 91070250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).