[(2S)-1-butan-2-yloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoate

C23H33NO11 — CID 91254268

About [(2S)-1-butan-2-yloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoate

[(2S)-1-butan-2-yloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoate (PubChem CID 91254268) has the molecular formula C23H33NO11 and a molecular weight of 499.51 g/mol. Its IUPAC name is [(2S)-1-butan-2-yloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoate.

Molecular Properties

• Compound Name: [(2S)-1-butan-2-yloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoate
• PubChem CID: 91254268
• Molecular Formula: C23H33NO11
• Molecular Weight: 499.51 g/mol
• Exact Mass: 499.21
• IUPAC Name: [(2S)-1-butan-2-yloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoate
• SMILES: CCOC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)COC(=O)OC(C)CC)cc1OC(=O)OCC
• InChI: InChI=1S/C23H33NO11/c1-6-14(4)33-23(28)31-13-15(5)32-20(25)17(24)11-16-9-10-18(34-21(26)29-7-2)19(12-16)35-22(27)30-8-3/h9-10,12,14-15,17H,6-8,11,13,24H2,1-5H3/t14?,15-,17-/m0/s1
• InChIKey: AZXBYTZZVMWWGU-ZWBSKUQPSA-N
• XLogP: 3.51
• TPSA: 158.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• 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 [(2S)-1-butan-2-yloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoate?

The IUPAC name of [(2S)-1-butan-2-yloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoate (CID 91254268) is [(2S)-1-butan-2-yloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoate.

What is the SMILES notation for [(2S)-1-butan-2-yloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoate?

The canonical SMILES for [(2S)-1-butan-2-yloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoate is CCOC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)COC(=O)OC(C)CC)cc1OC(=O)OCC.

What is the InChIKey of [(2S)-1-butan-2-yloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoate?

The InChIKey is AZXBYTZZVMWWGU-ZWBSKUQPSA-N. The full InChI is InChI=1S/C23H33NO11/c1-6-14(4)33-23(28)31-13-15(5)32-20(25)17(24)11-16-9-10-18(34-21(26)29-7-2)19(12-16)35-22(27)30-8-3/h9-10,12,14-15,17H,6-8,11,13,24H2,1-5H3/t14?,15-,17-/m0/s1.

What are the key properties of [(2S)-1-butan-2-yloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoate?

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

Where does this data come from?

All data for [(2S)-1-butan-2-yloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]propanoate is sourced from PubChem (CID 91254268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).