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

C25H37NO11 — CID 91362159

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

[(2S)-2-butan-2-yloxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate (PubChem CID 91362159) has the molecular formula C25H37NO11 and a molecular weight of 527.57 g/mol. Its IUPAC name is [(2S)-2-butan-2-yloxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate.

Molecular Properties

• Compound Name: [(2S)-2-butan-2-yloxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate
• PubChem CID: 91362159
• Molecular Formula: C25H37NO11
• Molecular Weight: 527.57 g/mol
• Exact Mass: 527.24
• IUPAC Name: [(2S)-2-butan-2-yloxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate
• SMILES: CCC(C)OC(=O)O[C@@H](C)COC(=O)[C@@H](N)Cc1ccc(OC(=O)OC(C)C)c(OC(=O)OC(C)C)c1
• InChI: InChI=1S/C25H37NO11/c1-8-16(6)34-25(30)35-17(7)13-31-22(27)19(26)11-18-9-10-20(36-23(28)32-14(2)3)21(12-18)37-24(29)33-15(4)5/h9-10,12,14-17,19H,8,11,13,26H2,1-7H3/t16?,17-,19-/m0/s1
• InChIKey: MEYNQPKCRWRWQY-SJQFFEKCSA-N
• XLogP: 4.29
• TPSA: 158.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.57
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of [(2S)-2-butan-2-yloxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate (CID 91362159) is [(2S)-2-butan-2-yloxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate.

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

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

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

The InChIKey is MEYNQPKCRWRWQY-SJQFFEKCSA-N. The full InChI is InChI=1S/C25H37NO11/c1-8-16(6)34-25(30)35-17(7)13-31-22(27)19(26)11-18-9-10-20(36-23(28)32-14(2)3)21(12-18)37-24(29)33-15(4)5/h9-10,12,14-17,19H,8,11,13,26H2,1-7H3/t16?,17-,19-/m0/s1.

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

[(2S)-2-butan-2-yloxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate has a molecular weight of 527.57 g/mol, XLogP of 4.29, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-butan-2-yloxycarbonyloxypropyl] (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]propanoate is sourced from PubChem (CID 91362159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).