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

C28H43NO11 — CID 91535315

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

[(2S,3S)-3-(2-methylpropoxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate (PubChem CID 91535315) has the molecular formula C28H43NO11 and a molecular weight of 569.65 g/mol. Its IUPAC name is [(2S,3S)-3-(2-methylpropoxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate.

Molecular Properties

• Compound Name: [(2S,3S)-3-(2-methylpropoxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate
• PubChem CID: 91535315
• Molecular Formula: C28H43NO11
• Molecular Weight: 569.65 g/mol
• Exact Mass: 569.28
• IUPAC Name: [(2S,3S)-3-(2-methylpropoxycarbonyloxy)butan-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)[C@H](C)OC(=O)OCC(C)C)cc1OC(=O)OC(C)CC
• InChI: InChI=1S/C28H43NO11/c1-9-17(5)35-27(32)39-23-12-11-21(14-24(23)40-28(33)36-18(6)10-2)13-22(29)25(30)37-19(7)20(8)38-26(31)34-15-16(3)4/h11-12,14,16-20,22H,9-10,13,15,29H2,1-8H3/t17?,18?,19-,20-,22-/m0/s1
• InChIKey: KBQLXNPCZKVQRR-LLFJQJLDSA-N
• XLogP: 5.31
• TPSA: 158.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	569.65
LogP ≤ 5	5.31
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,3S)-3-(2-methylpropoxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate?

The IUPAC name of [(2S,3S)-3-(2-methylpropoxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate (CID 91535315) is [(2S,3S)-3-(2-methylpropoxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate.

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

The canonical SMILES for [(2S,3S)-3-(2-methylpropoxycarbonyloxy)butan-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)[C@H](C)OC(=O)OCC(C)C)cc1OC(=O)OC(C)CC.

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

The InChIKey is KBQLXNPCZKVQRR-LLFJQJLDSA-N. The full InChI is InChI=1S/C28H43NO11/c1-9-17(5)35-27(32)39-23-12-11-21(14-24(23)40-28(33)36-18(6)10-2)13-22(29)25(30)37-19(7)20(8)38-26(31)34-15-16(3)4/h11-12,14,16-20,22H,9-10,13,15,29H2,1-8H3/t17?,18?,19-,20-,22-/m0/s1.

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

[(2S,3S)-3-(2-methylpropoxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate has a molecular weight of 569.65 g/mol, XLogP of 5.31, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-3-(2-methylpropoxycarbonyloxy)butan-2-yl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate is sourced from PubChem (CID 91535315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).