[(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2-methylpropanoate

C28H43NO10 — CID 91186773

About [(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2-methylpropanoate

[(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2-methylpropanoate (PubChem CID 91186773) 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-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2-methylpropanoate
• PubChem CID: 91186773
• 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-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2-methylpropanoate
• SMILES: CCC(C)(C)OC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)COC(=O)C(C)C)cc1OC(=O)OC(C)(C)CC
• InChI: InChI=1S/C28H43NO10/c1-10-27(6,7)38-25(32)36-21-13-12-19(15-22(21)37-26(33)39-28(8,9)11-2)14-20(29)24(31)35-18(5)16-34-23(30)17(3)4/h12-13,15,17-18,20H,10-11,14,16,29H2,1-9H3/t18-,20-/m0/s1
• InChIKey: STEGVCDWPQWBOV-ICSRJNTNSA-N
• XLogP: 5.10
• TPSA: 149.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	553.65
LogP ≤ 5	5.10
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-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2-methylpropanoate?

The IUPAC name of [(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2-methylpropanoate (CID 91186773) is [(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2-methylpropanoate.

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

The canonical SMILES for [(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2-methylpropanoate is CCC(C)(C)OC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)COC(=O)C(C)C)cc1OC(=O)OC(C)(C)CC.

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

The InChIKey is STEGVCDWPQWBOV-ICSRJNTNSA-N. The full InChI is InChI=1S/C28H43NO10/c1-10-27(6,7)38-25(32)36-21-13-12-19(15-22(21)37-26(33)39-28(8,9)11-2)14-20(29)24(31)35-18(5)16-34-23(30)17(3)4/h12-13,15,17-18,20H,10-11,14,16,29H2,1-9H3/t18-,20-/m0/s1.

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

[(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2-methylpropanoate has a molecular weight of 553.65 g/mol, XLogP of 5.10, 13 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-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxypropyl] 2-methylpropanoate is sourced from PubChem (CID 91186773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).