[(2S)-2-[(2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]oxypropyl] butanoate

C26H39NO10 — CID 90840429

About [(2S)-2-[(2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]oxypropyl] butanoate

[(2S)-2-[(2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]oxypropyl] butanoate (PubChem CID 90840429) has the molecular formula C26H39NO10 and a molecular weight of 525.60 g/mol. Its IUPAC name is [(2S)-2-[(2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]oxypropyl] butanoate.

Molecular Properties

• Compound Name: [(2S)-2-[(2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]oxypropyl] butanoate
• PubChem CID: 90840429
• Molecular Formula: C26H39NO10
• Molecular Weight: 525.60 g/mol
• Exact Mass: 525.26
• IUPAC Name: [(2S)-2-[(2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]oxypropyl] butanoate
• SMILES: CCCC(=O)OC[C@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(=O)OC(C)(C)C)c(OC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C26H39NO10/c1-9-10-21(28)32-15-16(2)33-22(29)18(27)13-17-11-12-19(34-23(30)36-25(3,4)5)20(14-17)35-24(31)37-26(6,7)8/h11-12,14,16,18H,9-10,13,15,27H2,1-8H3/t16-,18-/m0/s1
• InChIKey: CCKWZOLMDAWZPH-WMZOPIPTSA-N
• XLogP: 4.46
• TPSA: 149.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.60
LogP ≤ 5	4.46
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-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]oxypropyl] butanoate?

The IUPAC name of [(2S)-2-[(2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]oxypropyl] butanoate (CID 90840429) is [(2S)-2-[(2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]oxypropyl] butanoate.

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

The canonical SMILES for [(2S)-2-[(2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]oxypropyl] butanoate is CCCC(=O)OC[C@H](C)OC(=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-[(2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]oxypropyl] butanoate?

The InChIKey is CCKWZOLMDAWZPH-WMZOPIPTSA-N. The full InChI is InChI=1S/C26H39NO10/c1-9-10-21(28)32-15-16(2)33-22(29)18(27)13-17-11-12-19(34-23(30)36-25(3,4)5)20(14-17)35-24(31)37-26(6,7)8/h11-12,14,16,18H,9-10,13,15,27H2,1-8H3/t16-,18-/m0/s1.

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

[(2S)-2-[(2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]oxypropyl] butanoate has a molecular weight of 525.60 g/mol, XLogP of 4.46, 10 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-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]oxypropyl] butanoate is sourced from PubChem (CID 90840429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).