[(2R)-1-ethoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate

C23H33NO11 — CID 25066892

About [(2R)-1-ethoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate

[(2R)-1-ethoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate (PubChem CID 25066892) has the molecular formula C23H33NO11 and a molecular weight of 499.51 g/mol. Its IUPAC name is [(2R)-1-ethoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate.

Molecular Properties

• Compound Name: [(2R)-1-ethoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate
• PubChem CID: 25066892
• Molecular Formula: C23H33NO11
• Molecular Weight: 499.51 g/mol
• Exact Mass: 499.21
• IUPAC Name: [(2R)-1-ethoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate
• SMILES: CCOC(=O)OC[C@@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(=O)OC(C)C)c(OC(=O)OC(C)C)c1
• InChI: InChI=1S/C23H33NO11/c1-7-29-21(26)30-12-15(6)33-20(25)17(24)10-16-8-9-18(34-22(27)31-13(2)3)19(11-16)35-23(28)32-14(4)5/h8-9,11,13-15,17H,7,10,12,24H2,1-6H3/t15-,17+/m1/s1
• InChIKey: YHZDNFHTUHCSBV-WBVHZDCISA-N
• XLogP: 3.51
• TPSA: 158.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.51
LogP ≤ 5	3.51
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 [(2R)-1-ethoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate?

The IUPAC name of [(2R)-1-ethoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate (CID 25066892) is [(2R)-1-ethoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate.

What is the SMILES notation for [(2R)-1-ethoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate?

The canonical SMILES for [(2R)-1-ethoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate is CCOC(=O)OC[C@@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(=O)OC(C)C)c(OC(=O)OC(C)C)c1.

What is the InChIKey of [(2R)-1-ethoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate?

The InChIKey is YHZDNFHTUHCSBV-WBVHZDCISA-N. The full InChI is InChI=1S/C23H33NO11/c1-7-29-21(26)30-12-15(6)33-20(25)17(24)10-16-8-9-18(34-22(27)31-13(2)3)19(11-16)35-23(28)32-14(4)5/h8-9,11,13-15,17H,7,10,12,24H2,1-6H3/t15-,17+/m1/s1.

What are the key properties of [(2R)-1-ethoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate?

[(2R)-1-ethoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate has a molecular weight of 499.51 g/mol, XLogP of 3.51, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-ethoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate is sourced from PubChem (CID 25066892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).