[4-[(2S)-2-amino-3-[(2S)-3-ethoxycarbonyloxybutan-2-yl]oxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate

C28H43NO9 — CID 66951560

About [4-[(2S)-2-amino-3-[(2S)-3-ethoxycarbonyloxybutan-2-yl]oxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate

[4-[(2S)-2-amino-3-[(2S)-3-ethoxycarbonyloxybutan-2-yl]oxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate (PubChem CID 66951560) has the molecular formula C28H43NO9 and a molecular weight of 537.65 g/mol. Its IUPAC name is [4-[(2S)-2-amino-3-[(2S)-3-ethoxycarbonyloxybutan-2-yl]oxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate.

Molecular Properties

• Compound Name: [4-[(2S)-2-amino-3-[(2S)-3-ethoxycarbonyloxybutan-2-yl]oxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate
• PubChem CID: 66951560
• Molecular Formula: C28H43NO9
• Molecular Weight: 537.65 g/mol
• Exact Mass: 537.29
• IUPAC Name: [4-[(2S)-2-amino-3-[(2S)-3-ethoxycarbonyloxybutan-2-yl]oxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate
• SMILES: CCCC(C)C(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)C(C)OC(=O)OCC)cc1OC(=O)C(C)CCC
• InChI: InChI=1S/C28H43NO9/c1-8-11-17(4)25(30)37-23-14-13-21(16-24(23)38-26(31)18(5)12-9-2)15-22(29)27(32)35-19(6)20(7)36-28(33)34-10-3/h13-14,16-20,22H,8-12,15,29H2,1-7H3/t17?,18?,19-,20?,22-/m0/s1
• InChIKey: CMSZKKKEVUHVCL-OKEVYOEJSA-N
• XLogP: 4.73
• TPSA: 140.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.65
LogP ≤ 5	4.73
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)-3-ethoxycarbonyloxybutan-2-yl]oxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate?

The IUPAC name of [4-[(2S)-2-amino-3-[(2S)-3-ethoxycarbonyloxybutan-2-yl]oxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate (CID 66951560) is [4-[(2S)-2-amino-3-[(2S)-3-ethoxycarbonyloxybutan-2-yl]oxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate.

What is the SMILES notation for [4-[(2S)-2-amino-3-[(2S)-3-ethoxycarbonyloxybutan-2-yl]oxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate?

The canonical SMILES for [4-[(2S)-2-amino-3-[(2S)-3-ethoxycarbonyloxybutan-2-yl]oxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate is CCCC(C)C(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)C(C)OC(=O)OCC)cc1OC(=O)C(C)CCC.

What is the InChIKey of [4-[(2S)-2-amino-3-[(2S)-3-ethoxycarbonyloxybutan-2-yl]oxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate?

The InChIKey is CMSZKKKEVUHVCL-OKEVYOEJSA-N. The full InChI is InChI=1S/C28H43NO9/c1-8-11-17(4)25(30)37-23-14-13-21(16-24(23)38-26(31)18(5)12-9-2)15-22(29)27(32)35-19(6)20(7)36-28(33)34-10-3/h13-14,16-20,22H,8-12,15,29H2,1-7H3/t17?,18?,19-,20?,22-/m0/s1.

What are the key properties of [4-[(2S)-2-amino-3-[(2S)-3-ethoxycarbonyloxybutan-2-yl]oxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate?

[4-[(2S)-2-amino-3-[(2S)-3-ethoxycarbonyloxybutan-2-yl]oxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate has a molecular weight of 537.65 g/mol, XLogP of 4.73, 15 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)-3-ethoxycarbonyloxybutan-2-yl]oxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate is sourced from PubChem (CID 66951560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).