[(3S)-3-[(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] hexanoate

C31H49NO10 — CID 66950024

About [(3S)-3-[(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] hexanoate

[(3S)-3-[(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] hexanoate (PubChem CID 66950024) has the molecular formula C31H49NO10 and a molecular weight of 595.73 g/mol. Its IUPAC name is [(3S)-3-[(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] hexanoate.

Molecular Properties

• Compound Name: [(3S)-3-[(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] hexanoate
• PubChem CID: 66950024
• Molecular Formula: C31H49NO10
• Molecular Weight: 595.73 g/mol
• Exact Mass: 595.34
• IUPAC Name: [(3S)-3-[(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] hexanoate
• SMILES: CCCCCOC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)C(C)OC(=O)CCCCC)cc1OC(=O)OCCCCC
• InChI: InChI=1S/C31H49NO10/c1-6-9-12-15-28(33)39-22(4)23(5)40-29(34)25(32)20-24-16-17-26(41-30(35)37-18-13-10-7-2)27(21-24)42-31(36)38-19-14-11-8-3/h16-17,21-23,25H,6-15,18-20,32H2,1-5H3/t22?,23-,25-/m0/s1
• InChIKey: OWMMXYNTYYMIHJ-HPZMQGABSA-N
• XLogP: 6.41
• TPSA: 149.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	595.73
LogP ≤ 5	6.41
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] hexanoate?

The IUPAC name of [(3S)-3-[(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] hexanoate (CID 66950024) is [(3S)-3-[(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] hexanoate.

What is the SMILES notation for [(3S)-3-[(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] hexanoate?

The canonical SMILES for [(3S)-3-[(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] hexanoate is CCCCCOC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)C(C)OC(=O)CCCCC)cc1OC(=O)OCCCCC.

What is the InChIKey of [(3S)-3-[(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] hexanoate?

The InChIKey is OWMMXYNTYYMIHJ-HPZMQGABSA-N. The full InChI is InChI=1S/C31H49NO10/c1-6-9-12-15-28(33)39-22(4)23(5)40-29(34)25(32)20-24-16-17-26(41-30(35)37-18-13-10-7-2)27(21-24)42-31(36)38-19-14-11-8-3/h16-17,21-23,25H,6-15,18-20,32H2,1-5H3/t22?,23-,25-/m0/s1.

What are the key properties of [(3S)-3-[(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] hexanoate?

[(3S)-3-[(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] hexanoate has a molecular weight of 595.73 g/mol, XLogP of 6.41, 20 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] hexanoate is sourced from PubChem (CID 66950024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).