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

C30H47NO11 — CID 66949236

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

(2S)-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid (PubChem CID 66949236) has the molecular formula C30H47NO11 and a molecular weight of 597.70 g/mol. Its IUPAC name is (2S)-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid
• PubChem CID: 66949236
• Molecular Formula: C30H47NO11
• Molecular Weight: 597.70 g/mol
• Exact Mass: 597.31
• IUPAC Name: (2S)-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid
• SMILES: CCCCCOC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)OCC(C)(C)C)C(=O)O)cc1OC(=O)OCCCCC
• InChI: InChI=1S/C30H47NO11/c1-7-9-11-15-37-27(34)41-24-14-13-22(18-25(24)42-28(35)38-16-12-10-8-2)17-23(26(32)33)31-19-21(3)40-29(36)39-20-30(4,5)6/h13-14,18,21,23,31H,7-12,15-17,19-20H2,1-6H3,(H,32,33)/t21?,23-/m0/s1
• InChIKey: ZIBJGCZDRHXALE-YANBTOMASA-N
• XLogP: 6.27
• TPSA: 155.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	597.70
LogP ≤ 5	6.27
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid?

The IUPAC name of (2S)-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid (CID 66949236) is (2S)-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid.

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

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

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

The InChIKey is ZIBJGCZDRHXALE-YANBTOMASA-N. The full InChI is InChI=1S/C30H47NO11/c1-7-9-11-15-37-27(34)41-24-14-13-22(18-25(24)42-28(35)38-16-12-10-8-2)17-23(26(32)33)31-19-21(3)40-29(36)39-20-30(4,5)6/h13-14,18,21,23,31H,7-12,15-17,19-20H2,1-6H3,(H,32,33)/t21?,23-/m0/s1.

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

(2S)-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid has a molecular weight of 597.70 g/mol, XLogP of 6.27, 18 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(pentoxycarbonyloxy)phenyl]-2-[2-(2,2-dimethylpropoxycarbonyloxy)propylamino]propanoic acid is sourced from PubChem (CID 66949236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).