[4-[(2S)-2-amino-3-[(2S)-1-(2-methylpropoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate

C29H45NO9 — CID 91446784

About [4-[(2S)-2-amino-3-[(2S)-1-(2-methylpropoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate

[4-[(2S)-2-amino-3-[(2S)-1-(2-methylpropoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate (PubChem CID 91446784) 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-(2-methylpropoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate.

Molecular Properties

• Compound Name: [4-[(2S)-2-amino-3-[(2S)-1-(2-methylpropoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate
• PubChem CID: 91446784
• Molecular Formula: C29H45NO9
• Molecular Weight: 551.68 g/mol
• Exact Mass: 551.31
• IUPAC Name: [4-[(2S)-2-amino-3-[(2S)-1-(2-methylpropoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate
• SMILES: CCC(C)CC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)COC(=O)OCC(C)C)cc1OC(=O)CC(C)CC
• InChI: InChI=1S/C29H45NO9/c1-8-19(5)12-26(31)38-24-11-10-22(15-25(24)39-27(32)13-20(6)9-2)14-23(30)28(33)37-21(7)17-36-29(34)35-16-18(3)4/h10-11,15,18-21,23H,8-9,12-14,16-17,30H2,1-7H3/t19?,20?,21-,23-/m0/s1
• InChIKey: FOPHJHCUNACUMG-JRJYRQGGSA-N
• XLogP: 4.98
• TPSA: 140.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.68
LogP ≤ 5	4.98
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-(2-methylpropoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate?

The IUPAC name of [4-[(2S)-2-amino-3-[(2S)-1-(2-methylpropoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate (CID 91446784) is [4-[(2S)-2-amino-3-[(2S)-1-(2-methylpropoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate.

What is the SMILES notation for [4-[(2S)-2-amino-3-[(2S)-1-(2-methylpropoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate?

The canonical SMILES for [4-[(2S)-2-amino-3-[(2S)-1-(2-methylpropoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate is CCC(C)CC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)COC(=O)OCC(C)C)cc1OC(=O)CC(C)CC.

What is the InChIKey of [4-[(2S)-2-amino-3-[(2S)-1-(2-methylpropoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate?

The InChIKey is FOPHJHCUNACUMG-JRJYRQGGSA-N. The full InChI is InChI=1S/C29H45NO9/c1-8-19(5)12-26(31)38-24-11-10-22(15-25(24)39-27(32)13-20(6)9-2)14-23(30)28(33)37-21(7)17-36-29(34)35-16-18(3)4/h10-11,15,18-21,23H,8-9,12-14,16-17,30H2,1-7H3/t19?,20?,21-,23-/m0/s1.

What are the key properties of [4-[(2S)-2-amino-3-[(2S)-1-(2-methylpropoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate?

[4-[(2S)-2-amino-3-[(2S)-1-(2-methylpropoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate has a molecular weight of 551.68 g/mol, XLogP of 4.98, 16 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-(2-methylpropoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate is sourced from PubChem (CID 91446784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).