[4-[(2S)-2-amino-3-[(2S)-2-cyclohexyloxycarbonyloxypropoxy]-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate

C27H39NO9 — CID 91297264

About [4-[(2S)-2-amino-3-[(2S)-2-cyclohexyloxycarbonyloxypropoxy]-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate

[4-[(2S)-2-amino-3-[(2S)-2-cyclohexyloxycarbonyloxypropoxy]-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate (PubChem CID 91297264) has the molecular formula C27H39NO9 and a molecular weight of 521.61 g/mol. Its IUPAC name is [4-[(2S)-2-amino-3-[(2S)-2-cyclohexyloxycarbonyloxypropoxy]-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [4-[(2S)-2-amino-3-[(2S)-2-cyclohexyloxycarbonyloxypropoxy]-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
• PubChem CID: 91297264
• Molecular Formula: C27H39NO9
• Molecular Weight: 521.61 g/mol
• Exact Mass: 521.26
• IUPAC Name: [4-[(2S)-2-amino-3-[(2S)-2-cyclohexyloxycarbonyloxypropoxy]-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)OC2CCCCC2)cc1OC(=O)C(C)C
• InChI: InChI=1S/C27H39NO9/c1-16(2)24(29)36-22-12-11-19(14-23(22)37-25(30)17(3)4)13-21(28)26(31)33-15-18(5)34-27(32)35-20-9-7-6-8-10-20/h11-12,14,16-18,20-21H,6-10,13,15,28H2,1-5H3/t18-,21-/m0/s1
• InChIKey: PGJSUDCZWHDPGM-RXVVDRJESA-N
• XLogP: 4.10
• TPSA: 140.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.61
LogP ≤ 5	4.10
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-cyclohexyloxycarbonyloxypropoxy]-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate?

The IUPAC name of [4-[(2S)-2-amino-3-[(2S)-2-cyclohexyloxycarbonyloxypropoxy]-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate (CID 91297264) is [4-[(2S)-2-amino-3-[(2S)-2-cyclohexyloxycarbonyloxypropoxy]-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate.

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

The canonical SMILES for [4-[(2S)-2-amino-3-[(2S)-2-cyclohexyloxycarbonyloxypropoxy]-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)OC2CCCCC2)cc1OC(=O)C(C)C.

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

The InChIKey is PGJSUDCZWHDPGM-RXVVDRJESA-N. The full InChI is InChI=1S/C27H39NO9/c1-16(2)24(29)36-22-12-11-19(14-23(22)37-25(30)17(3)4)13-21(28)26(31)33-15-18(5)34-27(32)35-20-9-7-6-8-10-20/h11-12,14,16-18,20-21H,6-10,13,15,28H2,1-5H3/t18-,21-/m0/s1.

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

[4-[(2S)-2-amino-3-[(2S)-2-cyclohexyloxycarbonyloxypropoxy]-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate has a molecular weight of 521.61 g/mol, XLogP of 4.10, 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-cyclohexyloxycarbonyloxypropoxy]-3-oxopropyl]-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate is sourced from PubChem (CID 91297264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).