[(2S)-1-phenoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate

C29H37NO11 — CID 91361730

About [(2S)-1-phenoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate

[(2S)-1-phenoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate (PubChem CID 91361730) has the molecular formula C29H37NO11 and a molecular weight of 575.61 g/mol. Its IUPAC name is [(2S)-1-phenoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate.

Molecular Properties

• Compound Name: [(2S)-1-phenoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate
• PubChem CID: 91361730
• Molecular Formula: C29H37NO11
• Molecular Weight: 575.61 g/mol
• Exact Mass: 575.24
• IUPAC Name: [(2S)-1-phenoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate
• SMILES: CCC(C)OC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)COC(=O)Oc2ccccc2)cc1OC(=O)OC(C)CC
• InChI: InChI=1S/C29H37NO11/c1-6-18(3)37-28(33)40-24-14-13-21(16-25(24)41-29(34)38-19(4)7-2)15-23(30)26(31)36-20(5)17-35-27(32)39-22-11-9-8-10-12-22/h8-14,16,18-20,23H,6-7,15,17,30H2,1-5H3/t18?,19?,20-,23-/m0/s1
• InChIKey: NEKVSTDTSITNFQ-NWEKGRFWSA-N
• XLogP: 5.33
• TPSA: 158.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	575.61
LogP ≤ 5	5.33
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)-1-phenoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate?

The IUPAC name of [(2S)-1-phenoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate (CID 91361730) is [(2S)-1-phenoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate.

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

The canonical SMILES for [(2S)-1-phenoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate is CCC(C)OC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)COC(=O)Oc2ccccc2)cc1OC(=O)OC(C)CC.

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

The InChIKey is NEKVSTDTSITNFQ-NWEKGRFWSA-N. The full InChI is InChI=1S/C29H37NO11/c1-6-18(3)37-28(33)40-24-14-13-21(16-25(24)41-29(34)38-19(4)7-2)15-23(30)26(31)36-20(5)17-35-27(32)39-22-11-9-8-10-12-22/h8-14,16,18-20,23H,6-7,15,17,30H2,1-5H3/t18?,19?,20-,23-/m0/s1.

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

[(2S)-1-phenoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate has a molecular weight of 575.61 g/mol, XLogP of 5.33, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-phenoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate is sourced from PubChem (CID 91361730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).