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

C31H49NO11 — CID 66951154

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

[(2S)-3-(3-methylbutan-2-yloxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoate (PubChem CID 66951154) has the molecular formula C31H49NO11 and a molecular weight of 611.73 g/mol. Its IUPAC name is [(2S)-3-(3-methylbutan-2-yloxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoate.

Molecular Properties

• Compound Name: [(2S)-3-(3-methylbutan-2-yloxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoate
• PubChem CID: 66951154
• Molecular Formula: C31H49NO11
• Molecular Weight: 611.73 g/mol
• Exact Mass: 611.33
• IUPAC Name: [(2S)-3-(3-methylbutan-2-yloxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoate
• SMILES: CCCCCOC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)C(C)OC(=O)OC(C)C(C)C)cc1OC(=O)OCCCCC
• InChI: InChI=1S/C31H49NO11/c1-8-10-12-16-37-29(34)42-26-15-14-24(19-27(26)43-30(35)38-17-13-11-9-2)18-25(32)28(33)39-22(6)23(7)41-31(36)40-21(5)20(3)4/h14-15,19-23,25H,8-13,16-18,32H2,1-7H3/t21?,22-,23?,25-/m0/s1
• InChIKey: WUZRHKKOYGZFGG-ZYXSGXIJSA-N
• XLogP: 6.49
• TPSA: 158.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	611.73
LogP ≤ 5	6.49
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(3-methylbutan-2-yloxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoate?

The IUPAC name of [(2S)-3-(3-methylbutan-2-yloxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoate (CID 66951154) is [(2S)-3-(3-methylbutan-2-yloxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoate.

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

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

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

The InChIKey is WUZRHKKOYGZFGG-ZYXSGXIJSA-N. The full InChI is InChI=1S/C31H49NO11/c1-8-10-12-16-37-29(34)42-26-15-14-24(19-27(26)43-30(35)38-17-13-11-9-2)18-25(32)28(33)39-22(6)23(7)41-31(36)40-21(5)20(3)4/h14-15,19-23,25H,8-13,16-18,32H2,1-7H3/t21?,22-,23?,25-/m0/s1.

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

[(2S)-3-(3-methylbutan-2-yloxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoate has a molecular weight of 611.73 g/mol, XLogP of 6.49, 18 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-(3-methylbutan-2-yloxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]propanoate is sourced from PubChem (CID 66951154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).