[4-[(2S)-2-amino-3-[(2S)-1-butan-2-yloxycarbonyloxypropan-2-yl]oxy-3-oxopropyl]-2-(2,3-dimethylbutanoyloxy)phenyl] 2,3-dimethylbutanoate

C29H45NO9 — CID 91200098

About [4-[(2S)-2-amino-3-[(2S)-1-butan-2-yloxycarbonyloxypropan-2-yl]oxy-3-oxopropyl]-2-(2,3-dimethylbutanoyloxy)phenyl] 2,3-dimethylbutanoate

[4-[(2S)-2-amino-3-[(2S)-1-butan-2-yloxycarbonyloxypropan-2-yl]oxy-3-oxopropyl]-2-(2,3-dimethylbutanoyloxy)phenyl] 2,3-dimethylbutanoate (PubChem CID 91200098) 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-butan-2-yloxycarbonyloxypropan-2-yl]oxy-3-oxopropyl]-2-(2,3-dimethylbutanoyloxy)phenyl] 2,3-dimethylbutanoate.

Molecular Properties

• Compound Name: [4-[(2S)-2-amino-3-[(2S)-1-butan-2-yloxycarbonyloxypropan-2-yl]oxy-3-oxopropyl]-2-(2,3-dimethylbutanoyloxy)phenyl] 2,3-dimethylbutanoate
• PubChem CID: 91200098
• Molecular Formula: C29H45NO9
• Molecular Weight: 551.68 g/mol
• Exact Mass: 551.31
• IUPAC Name: [4-[(2S)-2-amino-3-[(2S)-1-butan-2-yloxycarbonyloxypropan-2-yl]oxy-3-oxopropyl]-2-(2,3-dimethylbutanoyloxy)phenyl] 2,3-dimethylbutanoate
• SMILES: CCC(C)OC(=O)OC[C@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(=O)C(C)C(C)C)c(OC(=O)C(C)C(C)C)c1
• InChI: InChI=1S/C29H45NO9/c1-10-18(6)37-29(34)35-15-19(7)36-28(33)23(30)13-22-11-12-24(38-26(31)20(8)16(2)3)25(14-22)39-27(32)21(9)17(4)5/h11-12,14,16-21,23H,10,13,15,30H2,1-9H3/t18?,19-,20?,21?,23-/m0/s1
• InChIKey: YTOAETXRNZRZLE-LRMRIGSXSA-N
• XLogP: 4.83
• TPSA: 140.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.68
LogP ≤ 5	4.83
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)-1-butan-2-yloxycarbonyloxypropan-2-yl]oxy-3-oxopropyl]-2-(2,3-dimethylbutanoyloxy)phenyl] 2,3-dimethylbutanoate?

The IUPAC name of [4-[(2S)-2-amino-3-[(2S)-1-butan-2-yloxycarbonyloxypropan-2-yl]oxy-3-oxopropyl]-2-(2,3-dimethylbutanoyloxy)phenyl] 2,3-dimethylbutanoate (CID 91200098) is [4-[(2S)-2-amino-3-[(2S)-1-butan-2-yloxycarbonyloxypropan-2-yl]oxy-3-oxopropyl]-2-(2,3-dimethylbutanoyloxy)phenyl] 2,3-dimethylbutanoate.

What is the SMILES notation for [4-[(2S)-2-amino-3-[(2S)-1-butan-2-yloxycarbonyloxypropan-2-yl]oxy-3-oxopropyl]-2-(2,3-dimethylbutanoyloxy)phenyl] 2,3-dimethylbutanoate?

The canonical SMILES for [4-[(2S)-2-amino-3-[(2S)-1-butan-2-yloxycarbonyloxypropan-2-yl]oxy-3-oxopropyl]-2-(2,3-dimethylbutanoyloxy)phenyl] 2,3-dimethylbutanoate is CCC(C)OC(=O)OC[C@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(=O)C(C)C(C)C)c(OC(=O)C(C)C(C)C)c1.

What is the InChIKey of [4-[(2S)-2-amino-3-[(2S)-1-butan-2-yloxycarbonyloxypropan-2-yl]oxy-3-oxopropyl]-2-(2,3-dimethylbutanoyloxy)phenyl] 2,3-dimethylbutanoate?

The InChIKey is YTOAETXRNZRZLE-LRMRIGSXSA-N. The full InChI is InChI=1S/C29H45NO9/c1-10-18(6)37-29(34)35-15-19(7)36-28(33)23(30)13-22-11-12-24(38-26(31)20(8)16(2)3)25(14-22)39-27(32)21(9)17(4)5/h11-12,14,16-21,23H,10,13,15,30H2,1-9H3/t18?,19-,20?,21?,23-/m0/s1.

What are the key properties of [4-[(2S)-2-amino-3-[(2S)-1-butan-2-yloxycarbonyloxypropan-2-yl]oxy-3-oxopropyl]-2-(2,3-dimethylbutanoyloxy)phenyl] 2,3-dimethylbutanoate?

[4-[(2S)-2-amino-3-[(2S)-1-butan-2-yloxycarbonyloxypropan-2-yl]oxy-3-oxopropyl]-2-(2,3-dimethylbutanoyloxy)phenyl] 2,3-dimethylbutanoate has a molecular weight of 551.68 g/mol, XLogP of 4.83, 14 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-butan-2-yloxycarbonyloxypropan-2-yl]oxy-3-oxopropyl]-2-(2,3-dimethylbutanoyloxy)phenyl] 2,3-dimethylbutanoate is sourced from PubChem (CID 91200098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).