tert-butyl (3S)-3-[3-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-iodo-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoate

C28H35IN2O6 — CID 121340131

About tert-butyl (3S)-3-[3-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-iodo-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoate

tert-butyl (3S)-3-[3-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-iodo-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoate (PubChem CID 121340131) has the molecular formula C28H35IN2O6 and a molecular weight of 622.50 g/mol. Its IUPAC name is tert-butyl (3S)-3-[3-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-iodo-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[3-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-iodo-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoate
• PubChem CID: 121340131
• Molecular Formula: C28H35IN2O6
• Molecular Weight: 622.50 g/mol
• Exact Mass: 622.15
• IUPAC Name: tert-butyl (3S)-3-[3-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-iodo-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoate
• SMILES: CC(C)(C)OC(=O)C[C@H](CCCOCc1ccccc1)c1onc(-c2cc(C(=O)C(C)(C)C)on2)c1I
• InChI: InChI=1S/C28H35IN2O6/c1-27(2,3)26(33)21-16-20(30-36-21)24-23(29)25(37-31-24)19(15-22(32)35-28(4,5)6)13-10-14-34-17-18-11-8-7-9-12-18/h7-9,11-12,16,19H,10,13-15,17H2,1-6H3/t19-/m0/s1
• InChIKey: AHIGKXMOXCLJIU-IBGZPJMESA-N
• XLogP: 6.98
• TPSA: 104.66 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.50
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[3-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-iodo-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoate?

The IUPAC name of tert-butyl (3S)-3-[3-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-iodo-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoate (CID 121340131) is tert-butyl (3S)-3-[3-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-iodo-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoate.

What is the SMILES notation for tert-butyl (3S)-3-[3-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-iodo-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoate?

The canonical SMILES for tert-butyl (3S)-3-[3-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-iodo-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoate is CC(C)(C)OC(=O)C[C@H](CCCOCc1ccccc1)c1onc(-c2cc(C(=O)C(C)(C)C)on2)c1I.

What is the InChIKey of tert-butyl (3S)-3-[3-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-iodo-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoate?

The InChIKey is AHIGKXMOXCLJIU-IBGZPJMESA-N. The full InChI is InChI=1S/C28H35IN2O6/c1-27(2,3)26(33)21-16-20(30-36-21)24-23(29)25(37-31-24)19(15-22(32)35-28(4,5)6)13-10-14-34-17-18-11-8-7-9-12-18/h7-9,11-12,16,19H,10,13-15,17H2,1-6H3/t19-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[3-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-iodo-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoate?

tert-butyl (3S)-3-[3-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-iodo-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoate has a molecular weight of 622.50 g/mol, XLogP of 6.98, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[3-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-iodo-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoate is sourced from PubChem (CID 121340131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).