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

C31H49NO11 — CID 66950197

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

[(2S)-3-(2,2-dimethylpropoxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]propanoate (PubChem CID 66950197) has the molecular formula C31H49NO11 and a molecular weight of 611.73 g/mol. Its IUPAC name is [(2S)-3-(2,2-dimethylpropoxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]propanoate.

Molecular Properties

• Compound Name: [(2S)-3-(2,2-dimethylpropoxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]propanoate
• PubChem CID: 66950197
• Molecular Formula: C31H49NO11
• Molecular Weight: 611.73 g/mol
• Exact Mass: 611.33
• IUPAC Name: [(2S)-3-(2,2-dimethylpropoxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]propanoate
• SMILES: CC(OC(=O)OCC(C)(C)C)[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/C31H49NO11/c1-19(20(2)41-26(34)37-16-29(3,4)5)40-25(33)22(32)14-21-12-13-23(42-27(35)38-17-30(6,7)8)24(15-21)43-28(36)39-18-31(9,10)11/h12-13,15,19-20,22H,14,16-18,32H2,1-11H3/t19-,20?,22-/m0/s1
• InChIKey: BDEVOGHTTKSUBI-DJJOMLBWSA-N
• XLogP: 6.20
• TPSA: 158.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	611.73
LogP ≤ 5	6.20
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)-3-(2,2-dimethylpropoxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]propanoate?

The IUPAC name of [(2S)-3-(2,2-dimethylpropoxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]propanoate (CID 66950197) is [(2S)-3-(2,2-dimethylpropoxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]propanoate.

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

The canonical SMILES for [(2S)-3-(2,2-dimethylpropoxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]propanoate is CC(OC(=O)OCC(C)(C)C)[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)-3-(2,2-dimethylpropoxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]propanoate?

The InChIKey is BDEVOGHTTKSUBI-DJJOMLBWSA-N. The full InChI is InChI=1S/C31H49NO11/c1-19(20(2)41-26(34)37-16-29(3,4)5)40-25(33)22(32)14-21-12-13-23(42-27(35)38-17-30(6,7)8)24(15-21)43-28(36)39-18-31(9,10)11/h12-13,15,19-20,22H,14,16-18,32H2,1-11H3/t19-,20?,22-/m0/s1.

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

[(2S)-3-(2,2-dimethylpropoxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]propanoate has a molecular weight of 611.73 g/mol, XLogP of 6.20, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-(2,2-dimethylpropoxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]propanoate is sourced from PubChem (CID 66950197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).