[(2S)-1-(2,2-dimethylpropoxycarbonyloxy)propan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoate

C30H47NO11 — CID 66947258

About [(2S)-1-(2,2-dimethylpropoxycarbonyloxy)propan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoate

[(2S)-1-(2,2-dimethylpropoxycarbonyloxy)propan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoate (PubChem CID 66947258) has the molecular formula C30H47NO11 and a molecular weight of 597.70 g/mol. Its IUPAC name is [(2S)-1-(2,2-dimethylpropoxycarbonyloxy)propan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoate.

Molecular Properties

• Compound Name: [(2S)-1-(2,2-dimethylpropoxycarbonyloxy)propan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoate
• PubChem CID: 66947258
• Molecular Formula: C30H47NO11
• Molecular Weight: 597.70 g/mol
• Exact Mass: 597.31
• IUPAC Name: [(2S)-1-(2,2-dimethylpropoxycarbonyloxy)propan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoate
• SMILES: CCC(C)COC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)COC(=O)OCC(C)(C)C)cc1OC(=O)OCC(C)CC
• InChI: InChI=1S/C30H47NO11/c1-9-19(3)15-36-28(34)41-24-12-11-22(14-25(24)42-29(35)37-16-20(4)10-2)13-23(31)26(32)40-21(5)17-38-27(33)39-18-30(6,7)8/h11-12,14,19-21,23H,9-10,13,15-18,31H2,1-8H3/t19?,20?,21-,23-/m0/s1
• InChIKey: KFGVGJSNEGZXNN-JRJYRQGGSA-N
• XLogP: 5.81
• TPSA: 158.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	597.70
LogP ≤ 5	5.81
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-(2,2-dimethylpropoxycarbonyloxy)propan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoate?

The IUPAC name of [(2S)-1-(2,2-dimethylpropoxycarbonyloxy)propan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoate (CID 66947258) is [(2S)-1-(2,2-dimethylpropoxycarbonyloxy)propan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoate.

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

The canonical SMILES for [(2S)-1-(2,2-dimethylpropoxycarbonyloxy)propan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoate is CCC(C)COC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)COC(=O)OCC(C)(C)C)cc1OC(=O)OCC(C)CC.

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

The InChIKey is KFGVGJSNEGZXNN-JRJYRQGGSA-N. The full InChI is InChI=1S/C30H47NO11/c1-9-19(3)15-36-28(34)41-24-12-11-22(14-25(24)42-29(35)37-16-20(4)10-2)13-23(31)26(32)40-21(5)17-38-27(33)39-18-30(6,7)8/h11-12,14,19-21,23H,9-10,13,15-18,31H2,1-8H3/t19?,20?,21-,23-/m0/s1.

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

[(2S)-1-(2,2-dimethylpropoxycarbonyloxy)propan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoate has a molecular weight of 597.70 g/mol, XLogP of 5.81, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(2,2-dimethylpropoxycarbonyloxy)propan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]propanoate is sourced from PubChem (CID 66947258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).