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

C27H41NO11 — CID 66951258

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

[(2S)-3-methoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]propanoate (PubChem CID 66951258) has the molecular formula C27H41NO11 and a molecular weight of 555.62 g/mol. Its IUPAC name is [(2S)-3-methoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]propanoate.

Molecular Properties

• Compound Name: [(2S)-3-methoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]propanoate
• PubChem CID: 66951258
• Molecular Formula: C27H41NO11
• Molecular Weight: 555.62 g/mol
• Exact Mass: 555.27
• IUPAC Name: [(2S)-3-methoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]propanoate
• SMILES: COC(=O)OC(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/C27H41NO11/c1-16(17(2)37-23(30)33-9)36-22(29)19(28)12-18-10-11-20(38-24(31)34-14-26(3,4)5)21(13-18)39-25(32)35-15-27(6,7)8/h10-11,13,16-17,19H,12,14-15,28H2,1-9H3/t16-,17?,19-/m0/s1
• InChIKey: DEMMEXOHVWUUTG-VBIIVCKISA-N
• XLogP: 4.78
• TPSA: 158.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.62
LogP ≤ 5	4.78
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-methoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]propanoate?

The IUPAC name of [(2S)-3-methoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]propanoate (CID 66951258) is [(2S)-3-methoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]propanoate.

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

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

The InChIKey is DEMMEXOHVWUUTG-VBIIVCKISA-N. The full InChI is InChI=1S/C27H41NO11/c1-16(17(2)37-23(30)33-9)36-22(29)19(28)12-18-10-11-20(38-24(31)34-14-26(3,4)5)21(13-18)39-25(32)35-15-27(6,7)8/h10-11,13,16-17,19H,12,14-15,28H2,1-9H3/t16-,17?,19-/m0/s1.

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

[(2S)-3-methoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]propanoate has a molecular weight of 555.62 g/mol, XLogP of 4.78, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-methoxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]propanoate is sourced from PubChem (CID 66951258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).