[4-[(2S)-2-amino-3-oxo-3-[(2S)-3-propan-2-yloxycarbonyloxybutan-2-yl]oxypropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate

C27H41NO9 — CID 66944567

About [4-[(2S)-2-amino-3-oxo-3-[(2S)-3-propan-2-yloxycarbonyloxybutan-2-yl]oxypropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate

[4-[(2S)-2-amino-3-oxo-3-[(2S)-3-propan-2-yloxycarbonyloxybutan-2-yl]oxypropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate (PubChem CID 66944567) has the molecular formula C27H41NO9 and a molecular weight of 523.62 g/mol. Its IUPAC name is [4-[(2S)-2-amino-3-oxo-3-[(2S)-3-propan-2-yloxycarbonyloxybutan-2-yl]oxypropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[(2S)-2-amino-3-oxo-3-[(2S)-3-propan-2-yloxycarbonyloxybutan-2-yl]oxypropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
• PubChem CID: 66944567
• Molecular Formula: C27H41NO9
• Molecular Weight: 523.62 g/mol
• Exact Mass: 523.28
• IUPAC Name: [4-[(2S)-2-amino-3-oxo-3-[(2S)-3-propan-2-yloxycarbonyloxybutan-2-yl]oxypropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
• SMILES: CC(C)OC(=O)OC(C)[C@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1
• InChI: InChI=1S/C27H41NO9/c1-15(2)33-25(32)35-17(4)16(3)34-22(29)19(28)13-18-11-12-20(36-23(30)26(5,6)7)21(14-18)37-24(31)27(8,9)10/h11-12,14-17,19H,13,28H2,1-10H3/t16-,17?,19-/m0/s1
• InChIKey: CKXORDWERVIAMO-VBIIVCKISA-N
• XLogP: 4.34
• TPSA: 140.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.62
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-amino-3-oxo-3-[(2S)-3-propan-2-yloxycarbonyloxybutan-2-yl]oxypropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate?

The IUPAC name of [4-[(2S)-2-amino-3-oxo-3-[(2S)-3-propan-2-yloxycarbonyloxybutan-2-yl]oxypropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate (CID 66944567) is [4-[(2S)-2-amino-3-oxo-3-[(2S)-3-propan-2-yloxycarbonyloxybutan-2-yl]oxypropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [4-[(2S)-2-amino-3-oxo-3-[(2S)-3-propan-2-yloxycarbonyloxybutan-2-yl]oxypropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate?

The canonical SMILES for [4-[(2S)-2-amino-3-oxo-3-[(2S)-3-propan-2-yloxycarbonyloxybutan-2-yl]oxypropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate is CC(C)OC(=O)OC(C)[C@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1.

What is the InChIKey of [4-[(2S)-2-amino-3-oxo-3-[(2S)-3-propan-2-yloxycarbonyloxybutan-2-yl]oxypropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate?

The InChIKey is CKXORDWERVIAMO-VBIIVCKISA-N. The full InChI is InChI=1S/C27H41NO9/c1-15(2)33-25(32)35-17(4)16(3)34-22(29)19(28)13-18-11-12-20(36-23(30)26(5,6)7)21(14-18)37-24(31)27(8,9)10/h11-12,14-17,19H,13,28H2,1-10H3/t16-,17?,19-/m0/s1.

What are the key properties of [4-[(2S)-2-amino-3-oxo-3-[(2S)-3-propan-2-yloxycarbonyloxybutan-2-yl]oxypropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate?

[4-[(2S)-2-amino-3-oxo-3-[(2S)-3-propan-2-yloxycarbonyloxybutan-2-yl]oxypropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate has a molecular weight of 523.62 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-2-amino-3-oxo-3-[(2S)-3-propan-2-yloxycarbonyloxybutan-2-yl]oxypropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 66944567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).