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

C24H35NO10 — CID 91343084

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

[(2S)-2-acetyloxypropyl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate (PubChem CID 91343084) has the molecular formula C24H35NO10 and a molecular weight of 497.54 g/mol. Its IUPAC name is [(2S)-2-acetyloxypropyl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate.

Molecular Properties

• Compound Name: [(2S)-2-acetyloxypropyl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate
• PubChem CID: 91343084
• Molecular Formula: C24H35NO10
• Molecular Weight: 497.54 g/mol
• Exact Mass: 497.23
• IUPAC Name: [(2S)-2-acetyloxypropyl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate
• SMILES: CCC(C)OC(=O)Oc1ccc(C[C@H](N)C(=O)OC[C@H](C)OC(C)=O)cc1OC(=O)OC(C)CC
• InChI: InChI=1S/C24H35NO10/c1-7-14(3)32-23(28)34-20-10-9-18(12-21(20)35-24(29)33-15(4)8-2)11-19(25)22(27)30-13-16(5)31-17(6)26/h9-10,12,14-16,19H,7-8,11,13,25H2,1-6H3/t14?,15?,16-,19-/m0/s1
• InChIKey: HHWYWCAECOODOK-GETDIDHLSA-N
• XLogP: 3.68
• TPSA: 149.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.54
LogP ≤ 5	3.68
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-acetyloxypropyl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate?

The IUPAC name of [(2S)-2-acetyloxypropyl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate (CID 91343084) is [(2S)-2-acetyloxypropyl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate.

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

The canonical SMILES for [(2S)-2-acetyloxypropyl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate is CCC(C)OC(=O)Oc1ccc(C[C@H](N)C(=O)OC[C@H](C)OC(C)=O)cc1OC(=O)OC(C)CC.

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

The InChIKey is HHWYWCAECOODOK-GETDIDHLSA-N. The full InChI is InChI=1S/C24H35NO10/c1-7-14(3)32-23(28)34-20-10-9-18(12-21(20)35-24(29)33-15(4)8-2)11-19(25)22(27)30-13-16(5)31-17(6)26/h9-10,12,14-16,19H,7-8,11,13,25H2,1-6H3/t14?,15?,16-,19-/m0/s1.

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

[(2S)-2-acetyloxypropyl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate has a molecular weight of 497.54 g/mol, XLogP of 3.68, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-acetyloxypropyl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate is sourced from PubChem (CID 91343084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).