[(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2,3-dimethylbutanoate

C28H43NO10 — CID 91384112

About [(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2,3-dimethylbutanoate

[(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2,3-dimethylbutanoate (PubChem CID 91384112) has the molecular formula C28H43NO10 and a molecular weight of 553.65 g/mol. Its IUPAC name is [(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2,3-dimethylbutanoate.

Molecular Properties

• Compound Name: [(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2,3-dimethylbutanoate
• PubChem CID: 91384112
• Molecular Formula: C28H43NO10
• Molecular Weight: 553.65 g/mol
• Exact Mass: 553.29
• IUPAC Name: [(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2,3-dimethylbutanoate
• SMILES: CC(C)COC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)COC(=O)C(C)C(C)C)cc1OC(=O)OCC(C)C
• InChI: InChI=1S/C28H43NO10/c1-16(2)13-35-27(32)38-23-10-9-21(12-24(23)39-28(33)36-14-17(3)4)11-22(29)26(31)37-19(7)15-34-25(30)20(8)18(5)6/h9-10,12,16-20,22H,11,13-15,29H2,1-8H3/t19-,20?,22-/m0/s1
• InChIKey: HTEYPLUILBTGKS-DJJOMLBWSA-N
• XLogP: 4.67
• TPSA: 149.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.65
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2,3-dimethylbutanoate?

The IUPAC name of [(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2,3-dimethylbutanoate (CID 91384112) is [(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2,3-dimethylbutanoate.

What is the SMILES notation for [(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2,3-dimethylbutanoate?

The canonical SMILES for [(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2,3-dimethylbutanoate is CC(C)COC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)COC(=O)C(C)C(C)C)cc1OC(=O)OCC(C)C.

What is the InChIKey of [(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2,3-dimethylbutanoate?

The InChIKey is HTEYPLUILBTGKS-DJJOMLBWSA-N. The full InChI is InChI=1S/C28H43NO10/c1-16(2)13-35-27(32)38-23-10-9-21(12-24(23)39-28(33)36-14-17(3)4)11-22(29)26(31)37-19(7)15-34-25(30)20(8)18(5)6/h9-10,12,16-20,22H,11,13-15,29H2,1-8H3/t19-,20?,22-/m0/s1.

What are the key properties of [(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2,3-dimethylbutanoate?

[(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2,3-dimethylbutanoate has a molecular weight of 553.65 g/mol, XLogP of 4.67, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2,3-dimethylbutanoate is sourced from PubChem (CID 91384112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).