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

C30H45NO9 — CID 66952353

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

[4-[(2S)-2-amino-3-[(2S)-3-cyclohexyloxycarbonyloxybutan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate (PubChem CID 66952353) has the molecular formula C30H45NO9 and a molecular weight of 563.69 g/mol. Its IUPAC name is [4-[(2S)-2-amino-3-[(2S)-3-cyclohexyloxycarbonyloxybutan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate.

Molecular Properties

• Compound Name: [4-[(2S)-2-amino-3-[(2S)-3-cyclohexyloxycarbonyloxybutan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate
• PubChem CID: 66952353
• Molecular Formula: C30H45NO9
• Molecular Weight: 563.69 g/mol
• Exact Mass: 563.31
• IUPAC Name: [4-[(2S)-2-amino-3-[(2S)-3-cyclohexyloxycarbonyloxybutan-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)C(C)OC(=O)OC2CCCCC2)cc1OC(=O)C(C)CC
• InChI: InChI=1S/C30H45NO9/c1-7-18(3)27(32)39-25-15-14-22(17-26(25)40-28(33)19(4)8-2)16-24(31)29(34)36-20(5)21(6)37-30(35)38-23-12-10-9-11-13-23/h14-15,17-21,23-24H,7-13,16,31H2,1-6H3/t18?,19?,20-,21?,24-/m0/s1
• InChIKey: SJZABTBUFLXAAN-VSIQHBMOSA-N
• XLogP: 5.27
• TPSA: 140.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.69
LogP ≤ 5	5.27
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-cyclohexyloxycarbonyloxybutan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate?

The IUPAC name of [4-[(2S)-2-amino-3-[(2S)-3-cyclohexyloxycarbonyloxybutan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate (CID 66952353) is [4-[(2S)-2-amino-3-[(2S)-3-cyclohexyloxycarbonyloxybutan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate.

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

The canonical SMILES for [4-[(2S)-2-amino-3-[(2S)-3-cyclohexyloxycarbonyloxybutan-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)C(C)OC(=O)OC2CCCCC2)cc1OC(=O)C(C)CC.

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

The InChIKey is SJZABTBUFLXAAN-VSIQHBMOSA-N. The full InChI is InChI=1S/C30H45NO9/c1-7-18(3)27(32)39-25-15-14-22(17-26(25)40-28(33)19(4)8-2)16-24(31)29(34)36-20(5)21(6)37-30(35)38-23-12-10-9-11-13-23/h14-15,17-21,23-24H,7-13,16,31H2,1-6H3/t18?,19?,20-,21?,24-/m0/s1.

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

[4-[(2S)-2-amino-3-[(2S)-3-cyclohexyloxycarbonyloxybutan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate has a molecular weight of 563.69 g/mol, XLogP of 5.27, 13 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-cyclohexyloxycarbonyloxybutan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate is sourced from PubChem (CID 66952353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).