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

C30H47NO11 — CID 66946424

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

[(2S)-1-(2-methylbutan-2-yloxycarbonyloxy)propan-2-yl] (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]propanoate (PubChem CID 66946424) has the molecular formula C30H47NO11 and a molecular weight of 597.70 g/mol. Its IUPAC name is [(2S)-1-(2-methylbutan-2-yloxycarbonyloxy)propan-2-yl] (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]propanoate.

Molecular Properties

• Compound Name: [(2S)-1-(2-methylbutan-2-yloxycarbonyloxy)propan-2-yl] (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]propanoate
• PubChem CID: 66946424
• Molecular Formula: C30H47NO11
• Molecular Weight: 597.70 g/mol
• Exact Mass: 597.31
• IUPAC Name: [(2S)-1-(2-methylbutan-2-yloxycarbonyloxy)propan-2-yl] (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]propanoate
• SMILES: CCC(C)(C)OC(=O)OC[C@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(=O)OCC(C)(C)C)c(OC(=O)OCC(C)(C)C)c1
• InChI: InChI=1S/C30H47NO11/c1-11-30(9,10)42-27(35)36-16-19(2)39-24(32)21(31)14-20-12-13-22(40-25(33)37-17-28(3,4)5)23(15-20)41-26(34)38-18-29(6,7)8/h12-13,15,19,21H,11,14,16-18,31H2,1-10H3/t19-,21-/m0/s1
• InChIKey: VUZVNZONHSUSPD-FPOVZHCZSA-N
• XLogP: 5.95
• TPSA: 158.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	597.70
LogP ≤ 5	5.95
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-methylbutan-2-yloxycarbonyloxy)propan-2-yl] (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]propanoate?

The IUPAC name of [(2S)-1-(2-methylbutan-2-yloxycarbonyloxy)propan-2-yl] (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]propanoate (CID 66946424) is [(2S)-1-(2-methylbutan-2-yloxycarbonyloxy)propan-2-yl] (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]propanoate.

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

The canonical SMILES for [(2S)-1-(2-methylbutan-2-yloxycarbonyloxy)propan-2-yl] (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]propanoate is CCC(C)(C)OC(=O)OC[C@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(=O)OCC(C)(C)C)c(OC(=O)OCC(C)(C)C)c1.

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

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

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

[(2S)-1-(2-methylbutan-2-yloxycarbonyloxy)propan-2-yl] (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]propanoate has a molecular weight of 597.70 g/mol, XLogP of 5.95, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(2-methylbutan-2-yloxycarbonyloxy)propan-2-yl] (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]propanoate is sourced from PubChem (CID 66946424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).