1-propan-2-yloxycarbonyloxypropan-2-yl (2S)-2-amino-3-[3-pentan-2-yloxycarbonyloxy-4-[(2S)-pentan-2-yl]oxycarbonyloxyphenyl]propanoate

C28H43NO11 — CID 66945166

About 1-propan-2-yloxycarbonyloxypropan-2-yl (2S)-2-amino-3-[3-pentan-2-yloxycarbonyloxy-4-[(2S)-pentan-2-yl]oxycarbonyloxyphenyl]propanoate

1-propan-2-yloxycarbonyloxypropan-2-yl (2S)-2-amino-3-[3-pentan-2-yloxycarbonyloxy-4-[(2S)-pentan-2-yl]oxycarbonyloxyphenyl]propanoate (PubChem CID 66945166) has the molecular formula C28H43NO11 and a molecular weight of 569.65 g/mol. Its IUPAC name is 1-propan-2-yloxycarbonyloxypropan-2-yl (2S)-2-amino-3-[3-pentan-2-yloxycarbonyloxy-4-[(2S)-pentan-2-yl]oxycarbonyloxyphenyl]propanoate.

Molecular Properties

• Compound Name: 1-propan-2-yloxycarbonyloxypropan-2-yl (2S)-2-amino-3-[3-pentan-2-yloxycarbonyloxy-4-[(2S)-pentan-2-yl]oxycarbonyloxyphenyl]propanoate
• PubChem CID: 66945166
• Molecular Formula: C28H43NO11
• Molecular Weight: 569.65 g/mol
• Exact Mass: 569.28
• IUPAC Name: 1-propan-2-yloxycarbonyloxypropan-2-yl (2S)-2-amino-3-[3-pentan-2-yloxycarbonyloxy-4-[(2S)-pentan-2-yl]oxycarbonyloxyphenyl]propanoate
• SMILES: CCCC(C)OC(=O)Oc1cc(C[C@H](N)C(=O)OC(C)COC(=O)OC(C)C)ccc1OC(=O)O[C@@H](C)CCC
• InChI: InChI=1S/C28H43NO11/c1-8-10-18(5)37-27(32)39-23-13-12-21(15-24(23)40-28(33)38-19(6)11-9-2)14-22(29)25(30)36-20(7)16-34-26(31)35-17(3)4/h12-13,15,17-20,22H,8-11,14,16,29H2,1-7H3/t18-,19?,20?,22-/m0/s1
• InChIKey: NAVOWBNJRTXMQD-OBMFMMATSA-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 1-propan-2-yloxycarbonyloxypropan-2-yl (2S)-2-amino-3-[3-pentan-2-yloxycarbonyloxy-4-[(2S)-pentan-2-yl]oxycarbonyloxyphenyl]propanoate?

The IUPAC name of 1-propan-2-yloxycarbonyloxypropan-2-yl (2S)-2-amino-3-[3-pentan-2-yloxycarbonyloxy-4-[(2S)-pentan-2-yl]oxycarbonyloxyphenyl]propanoate (CID 66945166) is 1-propan-2-yloxycarbonyloxypropan-2-yl (2S)-2-amino-3-[3-pentan-2-yloxycarbonyloxy-4-[(2S)-pentan-2-yl]oxycarbonyloxyphenyl]propanoate.

What is the SMILES notation for 1-propan-2-yloxycarbonyloxypropan-2-yl (2S)-2-amino-3-[3-pentan-2-yloxycarbonyloxy-4-[(2S)-pentan-2-yl]oxycarbonyloxyphenyl]propanoate?

The canonical SMILES for 1-propan-2-yloxycarbonyloxypropan-2-yl (2S)-2-amino-3-[3-pentan-2-yloxycarbonyloxy-4-[(2S)-pentan-2-yl]oxycarbonyloxyphenyl]propanoate is CCCC(C)OC(=O)Oc1cc(C[C@H](N)C(=O)OC(C)COC(=O)OC(C)C)ccc1OC(=O)O[C@@H](C)CCC.

What is the InChIKey of 1-propan-2-yloxycarbonyloxypropan-2-yl (2S)-2-amino-3-[3-pentan-2-yloxycarbonyloxy-4-[(2S)-pentan-2-yl]oxycarbonyloxyphenyl]propanoate?

The InChIKey is NAVOWBNJRTXMQD-OBMFMMATSA-N. The full InChI is InChI=1S/C28H43NO11/c1-8-10-18(5)37-27(32)39-23-13-12-21(15-24(23)40-28(33)38-19(6)11-9-2)14-22(29)25(30)36-20(7)16-34-26(31)35-17(3)4/h12-13,15,17-20,22H,8-11,14,16,29H2,1-7H3/t18-,19?,20?,22-/m0/s1.

What are the key properties of 1-propan-2-yloxycarbonyloxypropan-2-yl (2S)-2-amino-3-[3-pentan-2-yloxycarbonyloxy-4-[(2S)-pentan-2-yl]oxycarbonyloxyphenyl]propanoate?

1-propan-2-yloxycarbonyloxypropan-2-yl (2S)-2-amino-3-[3-pentan-2-yloxycarbonyloxy-4-[(2S)-pentan-2-yl]oxycarbonyloxyphenyl]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 1-propan-2-yloxycarbonyloxypropan-2-yl (2S)-2-amino-3-[3-pentan-2-yloxycarbonyloxy-4-[(2S)-pentan-2-yl]oxycarbonyloxyphenyl]propanoate is sourced from PubChem (CID 66945166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).