[4-[(2S)-2-amino-3-[(2S)-1-(3-methylbutoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate

C28H43NO9 — CID 91331790

About [4-[(2S)-2-amino-3-[(2S)-1-(3-methylbutoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate

[4-[(2S)-2-amino-3-[(2S)-1-(3-methylbutoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate (PubChem CID 91331790) has the molecular formula C28H43NO9 and a molecular weight of 537.65 g/mol. Its IUPAC name is [4-[(2S)-2-amino-3-[(2S)-1-(3-methylbutoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate.

Molecular Properties

• Compound Name: [4-[(2S)-2-amino-3-[(2S)-1-(3-methylbutoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate
• PubChem CID: 91331790
• Molecular Formula: C28H43NO9
• Molecular Weight: 537.65 g/mol
• Exact Mass: 537.29
• IUPAC Name: [4-[(2S)-2-amino-3-[(2S)-1-(3-methylbutoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate
• SMILES: CCC(C)C(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)COC(=O)OCCC(C)C)cc1OC(=O)C(C)CC
• InChI: InChI=1S/C28H43NO9/c1-8-18(5)25(30)37-23-11-10-21(15-24(23)38-26(31)19(6)9-2)14-22(29)27(32)36-20(7)16-35-28(33)34-13-12-17(3)4/h10-11,15,17-20,22H,8-9,12-14,16,29H2,1-7H3/t18?,19?,20-,22-/m0/s1
• InChIKey: XRBBZVARFLLJDU-IRIHCNEDSA-N
• XLogP: 4.59
• 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	4.59
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-(3-methylbutoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate?

The IUPAC name of [4-[(2S)-2-amino-3-[(2S)-1-(3-methylbutoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate (CID 91331790) is [4-[(2S)-2-amino-3-[(2S)-1-(3-methylbutoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate.

What is the SMILES notation for [4-[(2S)-2-amino-3-[(2S)-1-(3-methylbutoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate?

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

What is the InChIKey of [4-[(2S)-2-amino-3-[(2S)-1-(3-methylbutoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate?

The InChIKey is XRBBZVARFLLJDU-IRIHCNEDSA-N. The full InChI is InChI=1S/C28H43NO9/c1-8-18(5)25(30)37-23-11-10-21(15-24(23)38-26(31)19(6)9-2)14-22(29)27(32)36-20(7)16-35-28(33)34-13-12-17(3)4/h10-11,15,17-20,22H,8-9,12-14,16,29H2,1-7H3/t18?,19?,20-,22-/m0/s1.

What are the key properties of [4-[(2S)-2-amino-3-[(2S)-1-(3-methylbutoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate?

[4-[(2S)-2-amino-3-[(2S)-1-(3-methylbutoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate has a molecular weight of 537.65 g/mol, XLogP of 4.59, 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)-1-(3-methylbutoxycarbonyloxy)propan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate is sourced from PubChem (CID 91331790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).