[(2R)-1-acetyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate

C26H39NO10 — CID 154052013

About [(2R)-1-acetyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate

[(2R)-1-acetyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate (PubChem CID 154052013) has the molecular formula C26H39NO10 and a molecular weight of 525.60 g/mol. Its IUPAC name is [(2R)-1-acetyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate.

Molecular Properties

• Compound Name: [(2R)-1-acetyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate
• PubChem CID: 154052013
• Molecular Formula: C26H39NO10
• Molecular Weight: 525.60 g/mol
• Exact Mass: 525.26
• IUPAC Name: [(2R)-1-acetyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate
• SMILES: CC(=O)OC[C@@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(=O)OC(C)C(C)C)c(OC(=O)OC(C)C(C)C)c1
• InChI: InChI=1S/C26H39NO10/c1-14(2)17(6)34-25(30)36-22-10-9-20(12-23(22)37-26(31)35-18(7)15(3)4)11-21(27)24(29)33-16(5)13-32-19(8)28/h9-10,12,14-18,21H,11,13,27H2,1-8H3/t16-,17?,18?,21+/m1/s1
• InChIKey: QMSILBUHGGYWNI-XFYJMZHFSA-N
• XLogP: 4.17
• TPSA: 149.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.60
LogP ≤ 5	4.17
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 [(2R)-1-acetyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate?

The IUPAC name of [(2R)-1-acetyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate (CID 154052013) is [(2R)-1-acetyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate.

What is the SMILES notation for [(2R)-1-acetyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate?

The canonical SMILES for [(2R)-1-acetyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate is CC(=O)OC[C@@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(=O)OC(C)C(C)C)c(OC(=O)OC(C)C(C)C)c1.

What is the InChIKey of [(2R)-1-acetyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate?

The InChIKey is QMSILBUHGGYWNI-XFYJMZHFSA-N. The full InChI is InChI=1S/C26H39NO10/c1-14(2)17(6)34-25(30)36-22-10-9-20(12-23(22)37-26(31)35-18(7)15(3)4)11-21(27)24(29)33-16(5)13-32-19(8)28/h9-10,12,14-18,21H,11,13,27H2,1-8H3/t16-,17?,18?,21+/m1/s1.

What are the key properties of [(2R)-1-acetyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate?

[(2R)-1-acetyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate has a molecular weight of 525.60 g/mol, XLogP of 4.17, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-acetyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoate is sourced from PubChem (CID 154052013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).