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

C30H47NO11 — CID 91379797

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

[(2S)-1-(2-methylbutoxycarbonyloxy)propan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate (PubChem CID 91379797) has the molecular formula C30H47NO11 and a molecular weight of 597.70 g/mol. Its IUPAC name is [(2S)-1-(2-methylbutoxycarbonyloxy)propan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate.

Molecular Properties

• Compound Name: [(2S)-1-(2-methylbutoxycarbonyloxy)propan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate
• PubChem CID: 91379797
• Molecular Formula: C30H47NO11
• Molecular Weight: 597.70 g/mol
• Exact Mass: 597.31
• IUPAC Name: [(2S)-1-(2-methylbutoxycarbonyloxy)propan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate
• SMILES: CCC(C)COC(=O)OC[C@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(=O)OC(C)(C)CC)c(OC(=O)OC(C)(C)CC)c1
• InChI: InChI=1S/C30H47NO11/c1-10-19(4)17-36-26(33)37-18-20(5)38-25(32)22(31)15-21-13-14-23(39-27(34)41-29(6,7)11-2)24(16-21)40-28(35)42-30(8,9)12-3/h13-14,16,19-20,22H,10-12,15,17-18,31H2,1-9H3/t19?,20-,22-/m0/s1
• InChIKey: WMYOPTHREMNBHF-BXBRYHBFSA-N
• XLogP: 6.10
• 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	6.10
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-methylbutoxycarbonyloxy)propan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate?

The IUPAC name of [(2S)-1-(2-methylbutoxycarbonyloxy)propan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate (CID 91379797) is [(2S)-1-(2-methylbutoxycarbonyloxy)propan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate.

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

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

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

The InChIKey is WMYOPTHREMNBHF-BXBRYHBFSA-N. The full InChI is InChI=1S/C30H47NO11/c1-10-19(4)17-36-26(33)37-18-20(5)38-25(32)22(31)15-21-13-14-23(39-27(34)41-29(6,7)11-2)24(16-21)40-28(35)42-30(8,9)12-3/h13-14,16,19-20,22H,10-12,15,17-18,31H2,1-9H3/t19?,20-,22-/m0/s1.

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

[(2S)-1-(2-methylbutoxycarbonyloxy)propan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate has a molecular weight of 597.70 g/mol, XLogP of 6.10, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(2-methylbutoxycarbonyloxy)propan-2-yl] (2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate is sourced from PubChem (CID 91379797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).