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

C30H47NO11 — CID 66951079

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

(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-2-[2-(2-methylbutan-2-yloxycarbonyloxy)propylamino]propanoic acid (PubChem CID 66951079) has the molecular formula C30H47NO11 and a molecular weight of 597.70 g/mol. Its IUPAC name is (2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-2-[2-(2-methylbutan-2-yloxycarbonyloxy)propylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-2-[2-(2-methylbutan-2-yloxycarbonyloxy)propylamino]propanoic acid
• PubChem CID: 66951079
• Molecular Formula: C30H47NO11
• Molecular Weight: 597.70 g/mol
• Exact Mass: 597.31
• IUPAC Name: (2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-2-[2-(2-methylbutan-2-yloxycarbonyloxy)propylamino]propanoic acid
• SMILES: CCC(C)COC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)OC(C)(C)CC)C(=O)O)cc1OC(=O)OCC(C)CC
• InChI: InChI=1S/C30H47NO11/c1-9-19(4)17-37-27(34)40-24-13-12-22(15-25(24)41-28(35)38-18-20(5)10-2)14-23(26(32)33)31-16-21(6)39-29(36)42-30(7,8)11-3/h12-13,15,19-21,23,31H,9-11,14,16-18H2,1-8H3,(H,32,33)/t19?,20?,21?,23-/m0/s1
• InChIKey: WFNKEKKWSWCHKE-FTKYIGPGSA-N
• XLogP: 6.13
• TPSA: 155.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	597.70
LogP ≤ 5	6.13
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(2-methylbutoxycarbonyloxy)phenyl]-2-[2-(2-methylbutan-2-yloxycarbonyloxy)propylamino]propanoic acid?

The IUPAC name of (2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-2-[2-(2-methylbutan-2-yloxycarbonyloxy)propylamino]propanoic acid (CID 66951079) is (2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-2-[2-(2-methylbutan-2-yloxycarbonyloxy)propylamino]propanoic acid.

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

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

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

The InChIKey is WFNKEKKWSWCHKE-FTKYIGPGSA-N. The full InChI is InChI=1S/C30H47NO11/c1-9-19(4)17-37-27(34)40-24-13-12-22(15-25(24)41-28(35)38-18-20(5)10-2)14-23(26(32)33)31-16-21(6)39-29(36)42-30(7,8)11-3/h12-13,15,19-21,23,31H,9-11,14,16-18H2,1-8H3,(H,32,33)/t19?,20?,21?,23-/m0/s1.

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

(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-2-[2-(2-methylbutan-2-yloxycarbonyloxy)propylamino]propanoic acid has a molecular weight of 597.70 g/mol, XLogP of 6.13, 17 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(2-methylbutoxycarbonyloxy)phenyl]-2-[2-(2-methylbutan-2-yloxycarbonyloxy)propylamino]propanoic acid is sourced from PubChem (CID 66951079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).