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

C28H43NO8 — CID 91346251

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

[4-[(2S)-2-amino-3-[(2S,3S)-3-(2,2-dimethylpropanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate (PubChem CID 91346251) has the molecular formula C28H43NO8 and a molecular weight of 521.65 g/mol. Its IUPAC name is [4-[(2S)-2-amino-3-[(2S,3S)-3-(2,2-dimethylpropanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[(2S)-2-amino-3-[(2S,3S)-3-(2,2-dimethylpropanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
• PubChem CID: 91346251
• Molecular Formula: C28H43NO8
• Molecular Weight: 521.65 g/mol
• Exact Mass: 521.30
• IUPAC Name: [4-[(2S)-2-amino-3-[(2S,3S)-3-(2,2-dimethylpropanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
• SMILES: C[C@H](OC(=O)[C@@H](N)Cc1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1)[C@H](C)OC(=O)C(C)(C)C
• InChI: InChI=1S/C28H43NO8/c1-16(17(2)35-23(31)26(3,4)5)34-22(30)19(29)14-18-12-13-20(36-24(32)27(6,7)8)21(15-18)37-25(33)28(9,10)11/h12-13,15-17,19H,14,29H2,1-11H3/t16-,17-,19-/m0/s1
• InChIKey: JXBQJVODHXWTDB-LNLFQRSKSA-N
• XLogP: 4.37
• TPSA: 131.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• 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,3S)-3-(2,2-dimethylpropanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate?

The IUPAC name of [4-[(2S)-2-amino-3-[(2S,3S)-3-(2,2-dimethylpropanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate (CID 91346251) is [4-[(2S)-2-amino-3-[(2S,3S)-3-(2,2-dimethylpropanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate.

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

The canonical SMILES for [4-[(2S)-2-amino-3-[(2S,3S)-3-(2,2-dimethylpropanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate is C[C@H](OC(=O)[C@@H](N)Cc1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1)[C@H](C)OC(=O)C(C)(C)C.

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

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

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

[4-[(2S)-2-amino-3-[(2S,3S)-3-(2,2-dimethylpropanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate has a molecular weight of 521.65 g/mol, XLogP of 4.37, 8 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,3S)-3-(2,2-dimethylpropanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 91346251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).