[4-[(2S)-2-amino-3-[(2S)-2-(2-methylpropoxycarbonyloxy)propoxy]-3-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate

C27H41NO9 — CID 91188202

About [4-[(2S)-2-amino-3-[(2S)-2-(2-methylpropoxycarbonyloxy)propoxy]-3-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate

[4-[(2S)-2-amino-3-[(2S)-2-(2-methylpropoxycarbonyloxy)propoxy]-3-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate (PubChem CID 91188202) has the molecular formula C27H41NO9 and a molecular weight of 523.62 g/mol. Its IUPAC name is [4-[(2S)-2-amino-3-[(2S)-2-(2-methylpropoxycarbonyloxy)propoxy]-3-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[(2S)-2-amino-3-[(2S)-2-(2-methylpropoxycarbonyloxy)propoxy]-3-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
• PubChem CID: 91188202
• Molecular Formula: C27H41NO9
• Molecular Weight: 523.62 g/mol
• Exact Mass: 523.28
• IUPAC Name: [4-[(2S)-2-amino-3-[(2S)-2-(2-methylpropoxycarbonyloxy)propoxy]-3-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
• SMILES: CC(C)COC(=O)O[C@@H](C)COC(=O)[C@@H](N)Cc1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1
• InChI: InChI=1S/C27H41NO9/c1-16(2)14-34-25(32)35-17(3)15-33-22(29)19(28)12-18-10-11-20(36-23(30)26(4,5)6)21(13-18)37-24(31)27(7,8)9/h10-11,13,16-17,19H,12,14-15,28H2,1-9H3/t17-,19-/m0/s1
• InChIKey: VYVVWLWKKFOPRB-HKUYNNGSSA-N
• XLogP: 4.20
• TPSA: 140.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.62
LogP ≤ 5	4.20
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-methylpropoxycarbonyloxy)propoxy]-3-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate?

The IUPAC name of [4-[(2S)-2-amino-3-[(2S)-2-(2-methylpropoxycarbonyloxy)propoxy]-3-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate (CID 91188202) is [4-[(2S)-2-amino-3-[(2S)-2-(2-methylpropoxycarbonyloxy)propoxy]-3-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate.

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

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

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

The InChIKey is VYVVWLWKKFOPRB-HKUYNNGSSA-N. The full InChI is InChI=1S/C27H41NO9/c1-16(2)14-34-25(32)35-17(3)15-33-22(29)19(28)12-18-10-11-20(36-23(30)26(4,5)6)21(13-18)37-24(31)27(7,8)9/h10-11,13,16-17,19H,12,14-15,28H2,1-9H3/t17-,19-/m0/s1.

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

[4-[(2S)-2-amino-3-[(2S)-2-(2-methylpropoxycarbonyloxy)propoxy]-3-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate has a molecular weight of 523.62 g/mol, XLogP of 4.20, 10 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-methylpropoxycarbonyloxy)propoxy]-3-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 91188202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).