[4-[(2S)-2-amino-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]oxy-3-oxopropyl]-2-hexanoyloxyphenyl] hexanoate

C29H45NO9 — CID 66945604

About [4-[(2S)-2-amino-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]oxy-3-oxopropyl]-2-hexanoyloxyphenyl] hexanoate

[4-[(2S)-2-amino-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]oxy-3-oxopropyl]-2-hexanoyloxyphenyl] hexanoate (PubChem CID 66945604) has the molecular formula C29H45NO9 and a molecular weight of 551.68 g/mol. Its IUPAC name is [4-[(2S)-2-amino-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]oxy-3-oxopropyl]-2-hexanoyloxyphenyl] hexanoate.

Molecular Properties

• Compound Name: [4-[(2S)-2-amino-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]oxy-3-oxopropyl]-2-hexanoyloxyphenyl] hexanoate
• PubChem CID: 66945604
• Molecular Formula: C29H45NO9
• Molecular Weight: 551.68 g/mol
• Exact Mass: 551.31
• IUPAC Name: [4-[(2S)-2-amino-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]oxy-3-oxopropyl]-2-hexanoyloxyphenyl] hexanoate
• SMILES: CCCCCC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)COC(=O)OC(C)(C)C)cc1OC(=O)CCCCC
• InChI: InChI=1S/C29H45NO9/c1-7-9-11-13-25(31)37-23-16-15-21(18-24(23)38-26(32)14-12-10-8-2)17-22(30)27(33)36-20(3)19-35-28(34)39-29(4,5)6/h15-16,18,20,22H,7-14,17,19,30H2,1-6H3/t20-,22-/m0/s1
• InChIKey: MPPANVXLQXXQQY-UNMCSNQZSA-N
• XLogP: 5.41
• TPSA: 140.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.68
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-amino-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]oxy-3-oxopropyl]-2-hexanoyloxyphenyl] hexanoate?

The IUPAC name of [4-[(2S)-2-amino-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]oxy-3-oxopropyl]-2-hexanoyloxyphenyl] hexanoate (CID 66945604) is [4-[(2S)-2-amino-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]oxy-3-oxopropyl]-2-hexanoyloxyphenyl] hexanoate.

What is the SMILES notation for [4-[(2S)-2-amino-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]oxy-3-oxopropyl]-2-hexanoyloxyphenyl] hexanoate?

The canonical SMILES for [4-[(2S)-2-amino-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]oxy-3-oxopropyl]-2-hexanoyloxyphenyl] hexanoate is CCCCCC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)COC(=O)OC(C)(C)C)cc1OC(=O)CCCCC.

What is the InChIKey of [4-[(2S)-2-amino-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]oxy-3-oxopropyl]-2-hexanoyloxyphenyl] hexanoate?

The InChIKey is MPPANVXLQXXQQY-UNMCSNQZSA-N. The full InChI is InChI=1S/C29H45NO9/c1-7-9-11-13-25(31)37-23-16-15-21(18-24(23)38-26(32)14-12-10-8-2)17-22(30)27(33)36-20(3)19-35-28(34)39-29(4,5)6/h15-16,18,20,22H,7-14,17,19,30H2,1-6H3/t20-,22-/m0/s1.

What are the key properties of [4-[(2S)-2-amino-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]oxy-3-oxopropyl]-2-hexanoyloxyphenyl] hexanoate?

[4-[(2S)-2-amino-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]oxy-3-oxopropyl]-2-hexanoyloxyphenyl] hexanoate has a molecular weight of 551.68 g/mol, XLogP of 5.41, 16 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)-1-[(2-methylpropan-2-yl)oxycarbonyloxy]propan-2-yl]oxy-3-oxopropyl]-2-hexanoyloxyphenyl] hexanoate is sourced from PubChem (CID 66945604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).