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

C28H43NO11 — CID 91266919

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

[(2S)-1-pentan-2-yloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate (PubChem CID 91266919) has the molecular formula C28H43NO11 and a molecular weight of 569.65 g/mol. Its IUPAC name is [(2S)-1-pentan-2-yloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate.

Molecular Properties

• Compound Name: [(2S)-1-pentan-2-yloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate
• PubChem CID: 91266919
• Molecular Formula: C28H43NO11
• Molecular Weight: 569.65 g/mol
• Exact Mass: 569.28
• IUPAC Name: [(2S)-1-pentan-2-yloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate
• SMILES: CCCC(C)OC(=O)OC[C@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(=O)OC(C)CC)c(OC(=O)OC(C)CC)c1
• InChI: InChI=1S/C28H43NO11/c1-8-11-19(6)38-26(31)34-16-20(7)35-25(30)22(29)14-21-12-13-23(39-27(32)36-17(4)9-2)24(15-21)40-28(33)37-18(5)10-3/h12-13,15,17-20,22H,8-11,14,16,29H2,1-7H3/t17?,18?,19?,20-,22-/m0/s1
• InChIKey: CYHZGODKFXAJNN-LPUGWFBSSA-N
• XLogP: 5.46
• TPSA: 158.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	569.65
LogP ≤ 5	5.46
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-pentan-2-yloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate?

The IUPAC name of [(2S)-1-pentan-2-yloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate (CID 91266919) is [(2S)-1-pentan-2-yloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate.

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

The canonical SMILES for [(2S)-1-pentan-2-yloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate is CCCC(C)OC(=O)OC[C@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(=O)OC(C)CC)c(OC(=O)OC(C)CC)c1.

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

The InChIKey is CYHZGODKFXAJNN-LPUGWFBSSA-N. The full InChI is InChI=1S/C28H43NO11/c1-8-11-19(6)38-26(31)34-16-20(7)35-25(30)22(29)14-21-12-13-23(39-27(32)36-17(4)9-2)24(15-21)40-28(33)37-18(5)10-3/h12-13,15,17-20,22H,8-11,14,16,29H2,1-7H3/t17?,18?,19?,20-,22-/m0/s1.

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

[(2S)-1-pentan-2-yloxycarbonyloxypropan-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 5.46, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-pentan-2-yloxycarbonyloxypropan-2-yl] (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]propanoate is sourced from PubChem (CID 91266919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).