(2S)-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid

C28H43NO11 — CID 66944082

About (2S)-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid

(2S)-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid (PubChem CID 66944082) has the molecular formula C28H43NO11 and a molecular weight of 569.65 g/mol. Its IUPAC name is (2S)-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid
• PubChem CID: 66944082
• Molecular Formula: C28H43NO11
• Molecular Weight: 569.65 g/mol
• Exact Mass: 569.28
• IUPAC Name: (2S)-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid
• SMILES: CCC(C)OC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)OCC(C)(C)C)C(=O)O)cc1OC(=O)OC(C)CC
• InChI: InChI=1S/C28H43NO11/c1-9-17(3)36-26(33)39-22-12-11-20(14-23(22)40-27(34)37-18(4)10-2)13-21(24(30)31)29-15-19(5)38-25(32)35-16-28(6,7)8/h11-12,14,17-19,21,29H,9-10,13,15-16H2,1-8H3,(H,30,31)/t17?,18?,19?,21-/m0/s1
• InChIKey: LOYOUNFJSKXUJL-GJFGYCNFSA-N
• XLogP: 5.49
• TPSA: 155.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	569.65
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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)-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid?

The IUPAC name of (2S)-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid (CID 66944082) is (2S)-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid.

What is the SMILES notation for (2S)-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid?

The canonical SMILES for (2S)-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid is CCC(C)OC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)OCC(C)(C)C)C(=O)O)cc1OC(=O)OC(C)CC.

What is the InChIKey of (2S)-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid?

The InChIKey is LOYOUNFJSKXUJL-GJFGYCNFSA-N. The full InChI is InChI=1S/C28H43NO11/c1-9-17(3)36-26(33)39-22-12-11-20(14-23(22)40-27(34)37-18(4)10-2)13-21(24(30)31)29-15-19(5)38-25(32)35-16-28(6,7)8/h11-12,14,17-19,21,29H,9-10,13,15-16H2,1-8H3,(H,30,31)/t17?,18?,19?,21-/m0/s1.

What are the key properties of (2S)-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid?

(2S)-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid has a molecular weight of 569.65 g/mol, XLogP of 5.49, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid is sourced from PubChem (CID 66944082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).