[4-[(2S)-2-amino-3-[(2S)-3-(2,2-dimethylpropanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate

C28H43NO8 — CID 66951011

About [4-[(2S)-2-amino-3-[(2S)-3-(2,2-dimethylpropanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate

[4-[(2S)-2-amino-3-[(2S)-3-(2,2-dimethylpropanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate (PubChem CID 66951011) has the molecular formula C28H43NO8 and a molecular weight of 521.65 g/mol. Its IUPAC name is [4-[(2S)-2-amino-3-[(2S)-3-(2,2-dimethylpropanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate.

Molecular Properties

• Compound Name: [4-[(2S)-2-amino-3-[(2S)-3-(2,2-dimethylpropanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate
• PubChem CID: 66951011
• Molecular Formula: C28H43NO8
• Molecular Weight: 521.65 g/mol
• Exact Mass: 521.30
• IUPAC Name: [4-[(2S)-2-amino-3-[(2S)-3-(2,2-dimethylpropanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate
• SMILES: CCC(C)C(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)C(C)OC(=O)C(C)(C)C)cc1OC(=O)C(C)CC
• InChI: InChI=1S/C28H43NO8/c1-10-16(3)24(30)36-22-13-12-20(15-23(22)37-25(31)17(4)11-2)14-21(29)26(32)34-18(5)19(6)35-27(33)28(7,8)9/h12-13,15-19,21H,10-11,14,29H2,1-9H3/t16?,17?,18-,19?,21-/m0/s1
• InChIKey: LVUBFWIZFPQPSF-QUHNBWEVSA-N
• XLogP: 4.37
• TPSA: 131.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.65
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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)-3-(2,2-dimethylpropanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate?

The IUPAC name of [4-[(2S)-2-amino-3-[(2S)-3-(2,2-dimethylpropanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate (CID 66951011) is [4-[(2S)-2-amino-3-[(2S)-3-(2,2-dimethylpropanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate.

What is the SMILES notation for [4-[(2S)-2-amino-3-[(2S)-3-(2,2-dimethylpropanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate?

The canonical SMILES for [4-[(2S)-2-amino-3-[(2S)-3-(2,2-dimethylpropanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate is CCC(C)C(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)C(C)OC(=O)C(C)(C)C)cc1OC(=O)C(C)CC.

What is the InChIKey of [4-[(2S)-2-amino-3-[(2S)-3-(2,2-dimethylpropanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate?

The InChIKey is LVUBFWIZFPQPSF-QUHNBWEVSA-N. The full InChI is InChI=1S/C28H43NO8/c1-10-16(3)24(30)36-22-13-12-20(15-23(22)37-25(31)17(4)11-2)14-21(29)26(32)34-18(5)19(6)35-27(33)28(7,8)9/h12-13,15-19,21H,10-11,14,29H2,1-9H3/t16?,17?,18-,19?,21-/m0/s1.

What are the key properties of [4-[(2S)-2-amino-3-[(2S)-3-(2,2-dimethylpropanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate?

[4-[(2S)-2-amino-3-[(2S)-3-(2,2-dimethylpropanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate has a molecular weight of 521.65 g/mol, XLogP of 4.37, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-2-amino-3-[(2S)-3-(2,2-dimethylpropanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate is sourced from PubChem (CID 66951011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).