2-[(2S)-2-amino-3-[3-butan-2-yloxycarbonyloxy-4-[(2S)-butan-2-yl]oxycarbonyloxyphenyl]propanoyl]oxypropyl cyclohexanecarboxylate

C29H43NO10 — CID 66945623

About 2-[(2S)-2-amino-3-[3-butan-2-yloxycarbonyloxy-4-[(2S)-butan-2-yl]oxycarbonyloxyphenyl]propanoyl]oxypropyl cyclohexanecarboxylate

2-[(2S)-2-amino-3-[3-butan-2-yloxycarbonyloxy-4-[(2S)-butan-2-yl]oxycarbonyloxyphenyl]propanoyl]oxypropyl cyclohexanecarboxylate (PubChem CID 66945623) has the molecular formula C29H43NO10 and a molecular weight of 565.66 g/mol. Its IUPAC name is 2-[(2S)-2-amino-3-[3-butan-2-yloxycarbonyloxy-4-[(2S)-butan-2-yl]oxycarbonyloxyphenyl]propanoyl]oxypropyl cyclohexanecarboxylate.

Molecular Properties

• Compound Name: 2-[(2S)-2-amino-3-[3-butan-2-yloxycarbonyloxy-4-[(2S)-butan-2-yl]oxycarbonyloxyphenyl]propanoyl]oxypropyl cyclohexanecarboxylate
• PubChem CID: 66945623
• Molecular Formula: C29H43NO10
• Molecular Weight: 565.66 g/mol
• Exact Mass: 565.29
• IUPAC Name: 2-[(2S)-2-amino-3-[3-butan-2-yloxycarbonyloxy-4-[(2S)-butan-2-yl]oxycarbonyloxyphenyl]propanoyl]oxypropyl cyclohexanecarboxylate
• SMILES: CCC(C)OC(=O)Oc1cc(C[C@H](N)C(=O)OC(C)COC(=O)C2CCCCC2)ccc1OC(=O)O[C@@H](C)CC
• InChI: InChI=1S/C29H43NO10/c1-6-18(3)37-28(33)39-24-14-13-21(16-25(24)40-29(34)38-19(4)7-2)15-23(30)27(32)36-20(5)17-35-26(31)22-11-9-8-10-12-22/h13-14,16,18-20,22-23H,6-12,15,17,30H2,1-5H3/t18-,19?,20?,23-/m0/s1
• InChIKey: FQVGEMHFVKQFEX-VKDVSPNTSA-N
• XLogP: 5.24
• TPSA: 149.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	565.66
LogP ≤ 5	5.24
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': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-amino-3-[3-butan-2-yloxycarbonyloxy-4-[(2S)-butan-2-yl]oxycarbonyloxyphenyl]propanoyl]oxypropyl cyclohexanecarboxylate?

The IUPAC name of 2-[(2S)-2-amino-3-[3-butan-2-yloxycarbonyloxy-4-[(2S)-butan-2-yl]oxycarbonyloxyphenyl]propanoyl]oxypropyl cyclohexanecarboxylate (CID 66945623) is 2-[(2S)-2-amino-3-[3-butan-2-yloxycarbonyloxy-4-[(2S)-butan-2-yl]oxycarbonyloxyphenyl]propanoyl]oxypropyl cyclohexanecarboxylate.

What is the SMILES notation for 2-[(2S)-2-amino-3-[3-butan-2-yloxycarbonyloxy-4-[(2S)-butan-2-yl]oxycarbonyloxyphenyl]propanoyl]oxypropyl cyclohexanecarboxylate?

The canonical SMILES for 2-[(2S)-2-amino-3-[3-butan-2-yloxycarbonyloxy-4-[(2S)-butan-2-yl]oxycarbonyloxyphenyl]propanoyl]oxypropyl cyclohexanecarboxylate is CCC(C)OC(=O)Oc1cc(C[C@H](N)C(=O)OC(C)COC(=O)C2CCCCC2)ccc1OC(=O)O[C@@H](C)CC.

What is the InChIKey of 2-[(2S)-2-amino-3-[3-butan-2-yloxycarbonyloxy-4-[(2S)-butan-2-yl]oxycarbonyloxyphenyl]propanoyl]oxypropyl cyclohexanecarboxylate?

The InChIKey is FQVGEMHFVKQFEX-VKDVSPNTSA-N. The full InChI is InChI=1S/C29H43NO10/c1-6-18(3)37-28(33)39-24-14-13-21(16-25(24)40-29(34)38-19(4)7-2)15-23(30)27(32)36-20(5)17-35-26(31)22-11-9-8-10-12-22/h13-14,16,18-20,22-23H,6-12,15,17,30H2,1-5H3/t18-,19?,20?,23-/m0/s1.

What are the key properties of 2-[(2S)-2-amino-3-[3-butan-2-yloxycarbonyloxy-4-[(2S)-butan-2-yl]oxycarbonyloxyphenyl]propanoyl]oxypropyl cyclohexanecarboxylate?

2-[(2S)-2-amino-3-[3-butan-2-yloxycarbonyloxy-4-[(2S)-butan-2-yl]oxycarbonyloxyphenyl]propanoyl]oxypropyl cyclohexanecarboxylate has a molecular weight of 565.66 g/mol, XLogP of 5.24, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2-amino-3-[3-butan-2-yloxycarbonyloxy-4-[(2S)-butan-2-yl]oxycarbonyloxyphenyl]propanoyl]oxypropyl cyclohexanecarboxylate is sourced from PubChem (CID 66945623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).