[4-[(2S)-2-amino-3-[(2S)-2-(2,2-dimethylpropoxycarbonyloxy)propoxy]-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate

C26H39NO9 — CID 90975841

About [4-[(2S)-2-amino-3-[(2S)-2-(2,2-dimethylpropoxycarbonyloxy)propoxy]-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate

[4-[(2S)-2-amino-3-[(2S)-2-(2,2-dimethylpropoxycarbonyloxy)propoxy]-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate (PubChem CID 90975841) has the molecular formula C26H39NO9 and a molecular weight of 509.60 g/mol. Its IUPAC name is [4-[(2S)-2-amino-3-[(2S)-2-(2,2-dimethylpropoxycarbonyloxy)propoxy]-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [4-[(2S)-2-amino-3-[(2S)-2-(2,2-dimethylpropoxycarbonyloxy)propoxy]-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
• PubChem CID: 90975841
• Molecular Formula: C26H39NO9
• Molecular Weight: 509.60 g/mol
• Exact Mass: 509.26
• IUPAC Name: [4-[(2S)-2-amino-3-[(2S)-2-(2,2-dimethylpropoxycarbonyloxy)propoxy]-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
• SMILES: CC(C)C(=O)Oc1ccc(C[C@H](N)C(=O)OC[C@H](C)OC(=O)OCC(C)(C)C)cc1OC(=O)C(C)C
• InChI: InChI=1S/C26H39NO9/c1-15(2)22(28)35-20-10-9-18(12-21(20)36-23(29)16(3)4)11-19(27)24(30)32-13-17(5)34-25(31)33-14-26(6,7)8/h9-10,12,15-17,19H,11,13-14,27H2,1-8H3/t17-,19-/m0/s1
• InChIKey: DNZWKYCAOIDXGZ-HKUYNNGSSA-N
• XLogP: 3.81
• TPSA: 140.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.60
LogP ≤ 5	3.81
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-[(2S)-2-(2,2-dimethylpropoxycarbonyloxy)propoxy]-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate?

The IUPAC name of [4-[(2S)-2-amino-3-[(2S)-2-(2,2-dimethylpropoxycarbonyloxy)propoxy]-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate (CID 90975841) is [4-[(2S)-2-amino-3-[(2S)-2-(2,2-dimethylpropoxycarbonyloxy)propoxy]-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate.

What is the SMILES notation for [4-[(2S)-2-amino-3-[(2S)-2-(2,2-dimethylpropoxycarbonyloxy)propoxy]-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate?

The canonical SMILES for [4-[(2S)-2-amino-3-[(2S)-2-(2,2-dimethylpropoxycarbonyloxy)propoxy]-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate is CC(C)C(=O)Oc1ccc(C[C@H](N)C(=O)OC[C@H](C)OC(=O)OCC(C)(C)C)cc1OC(=O)C(C)C.

What is the InChIKey of [4-[(2S)-2-amino-3-[(2S)-2-(2,2-dimethylpropoxycarbonyloxy)propoxy]-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate?

The InChIKey is DNZWKYCAOIDXGZ-HKUYNNGSSA-N. The full InChI is InChI=1S/C26H39NO9/c1-15(2)22(28)35-20-10-9-18(12-21(20)36-23(29)16(3)4)11-19(27)24(30)32-13-17(5)34-25(31)33-14-26(6,7)8/h9-10,12,15-17,19H,11,13-14,27H2,1-8H3/t17-,19-/m0/s1.

What are the key properties of [4-[(2S)-2-amino-3-[(2S)-2-(2,2-dimethylpropoxycarbonyloxy)propoxy]-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate?

[4-[(2S)-2-amino-3-[(2S)-2-(2,2-dimethylpropoxycarbonyloxy)propoxy]-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate has a molecular weight of 509.60 g/mol, XLogP of 3.81, 11 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-[(2S)-2-(2,2-dimethylpropoxycarbonyloxy)propoxy]-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate is sourced from PubChem (CID 90975841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).