[(2S)-2-acetyloxypropyl] (2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate

C24H35NO10 — CID 91538806

About [(2S)-2-acetyloxypropyl] (2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate

[(2S)-2-acetyloxypropyl] (2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate (PubChem CID 91538806) 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[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate.

Molecular Properties

• Compound Name: [(2S)-2-acetyloxypropyl] (2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
• PubChem CID: 91538806
• 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[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
• SMILES: CC(=O)O[C@@H](C)COC(=O)[C@@H](N)Cc1ccc(OC(=O)OC(C)(C)C)c(OC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C24H35NO10/c1-14(31-15(2)26)13-30-20(27)17(25)11-16-9-10-18(32-21(28)34-23(3,4)5)19(12-16)33-22(29)35-24(6,7)8/h9-10,12,14,17H,11,13,25H2,1-8H3/t14-,17-/m0/s1
• InChIKey: DLBABNHYETZUOC-YOEHRIQHSA-N
• XLogP: 3.68
• TPSA: 149.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• 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[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate?

The IUPAC name of [(2S)-2-acetyloxypropyl] (2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate (CID 91538806) is [(2S)-2-acetyloxypropyl] (2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate.

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

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

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

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

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

[(2S)-2-acetyloxypropyl] (2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate has a molecular weight of 497.54 g/mol, XLogP of 3.68, 8 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[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate is sourced from PubChem (CID 91538806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).