[(2S)-2-propanoyloxypropyl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate

C25H37NO10 — CID 90808249

About [(2S)-2-propanoyloxypropyl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate

[(2S)-2-propanoyloxypropyl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate (PubChem CID 90808249) has the molecular formula C25H37NO10 and a molecular weight of 511.57 g/mol. Its IUPAC name is [(2S)-2-propanoyloxypropyl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate.

Molecular Properties

• Compound Name: [(2S)-2-propanoyloxypropyl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate
• PubChem CID: 90808249
• Molecular Formula: C25H37NO10
• Molecular Weight: 511.57 g/mol
• Exact Mass: 511.24
• IUPAC Name: [(2S)-2-propanoyloxypropyl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate
• SMILES: CCC(=O)O[C@@H](C)COC(=O)[C@@H](N)Cc1ccc(OC(=O)OC(C)CC)c(OC(=O)OC(C)CC)c1
• InChI: InChI=1S/C25H37NO10/c1-7-15(4)33-24(29)35-20-11-10-18(13-21(20)36-25(30)34-16(5)8-2)12-19(26)23(28)31-14-17(6)32-22(27)9-3/h10-11,13,15-17,19H,7-9,12,14,26H2,1-6H3/t15?,16?,17-,19-/m0/s1
• InChIKey: DNQMDGWOENCYFJ-AKSNENBUSA-N
• XLogP: 4.07
• TPSA: 149.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.57
LogP ≤ 5	4.07
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-propanoyloxypropyl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate?

The IUPAC name of [(2S)-2-propanoyloxypropyl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate (CID 90808249) is [(2S)-2-propanoyloxypropyl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate.

What is the SMILES notation for [(2S)-2-propanoyloxypropyl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate?

The canonical SMILES for [(2S)-2-propanoyloxypropyl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate is CCC(=O)O[C@@H](C)COC(=O)[C@@H](N)Cc1ccc(OC(=O)OC(C)CC)c(OC(=O)OC(C)CC)c1.

What is the InChIKey of [(2S)-2-propanoyloxypropyl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate?

The InChIKey is DNQMDGWOENCYFJ-AKSNENBUSA-N. The full InChI is InChI=1S/C25H37NO10/c1-7-15(4)33-24(29)35-20-11-10-18(13-21(20)36-25(30)34-16(5)8-2)12-19(26)23(28)31-14-17(6)32-22(27)9-3/h10-11,13,15-17,19H,7-9,12,14,26H2,1-6H3/t15?,16?,17-,19-/m0/s1.

What are the key properties of [(2S)-2-propanoyloxypropyl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate?

[(2S)-2-propanoyloxypropyl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate has a molecular weight of 511.57 g/mol, XLogP of 4.07, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-propanoyloxypropyl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate is sourced from PubChem (CID 90808249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).