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

C30H40N2O5 — CID 121340172

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

tert-butyl (3S)-3-[4-cyclopropyl-5-[5-(2-methylpropyl)-1,3-oxazol-2-yl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate (PubChem CID 121340172) has the molecular formula C30H40N2O5 and a molecular weight of 508.66 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-cyclopropyl-5-[5-(2-methylpropyl)-1,3-oxazol-2-yl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[4-cyclopropyl-5-[5-(2-methylpropyl)-1,3-oxazol-2-yl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate
• PubChem CID: 121340172
• Molecular Formula: C30H40N2O5
• Molecular Weight: 508.66 g/mol
• Exact Mass: 508.29
• IUPAC Name: tert-butyl (3S)-3-[4-cyclopropyl-5-[5-(2-methylpropyl)-1,3-oxazol-2-yl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate
• SMILES: CC(C)Cc1cnc(-c2onc([C@@H](CCCOCc3ccccc3)CC(=O)OC(C)(C)C)c2C2CC2)o1
• InChI: InChI=1S/C30H40N2O5/c1-20(2)16-24-18-31-29(35-24)28-26(22-13-14-22)27(32-37-28)23(17-25(33)36-30(3,4)5)12-9-15-34-19-21-10-7-6-8-11-21/h6-8,10-11,18,20,22-23H,9,12-17,19H2,1-5H3/t23-/m0/s1
• InChIKey: WBVNRRFHMTZOQI-QHCPKHFHSA-N
• XLogP: 7.22
• TPSA: 87.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.66
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl (3S)-3-[4-cyclopropyl-5-[5-(2-methylpropyl)-1,3-oxazol-2-yl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate (CID 121340172) is tert-butyl (3S)-3-[4-cyclopropyl-5-[5-(2-methylpropyl)-1,3-oxazol-2-yl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate.

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

The canonical SMILES for tert-butyl (3S)-3-[4-cyclopropyl-5-[5-(2-methylpropyl)-1,3-oxazol-2-yl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate is CC(C)Cc1cnc(-c2onc([C@@H](CCCOCc3ccccc3)CC(=O)OC(C)(C)C)c2C2CC2)o1.

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

The InChIKey is WBVNRRFHMTZOQI-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H40N2O5/c1-20(2)16-24-18-31-29(35-24)28-26(22-13-14-22)27(32-37-28)23(17-25(33)36-30(3,4)5)12-9-15-34-19-21-10-7-6-8-11-21/h6-8,10-11,18,20,22-23H,9,12-17,19H2,1-5H3/t23-/m0/s1.

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

tert-butyl (3S)-3-[4-cyclopropyl-5-[5-(2-methylpropyl)-1,3-oxazol-2-yl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate has a molecular weight of 508.66 g/mol, XLogP of 7.22, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[4-cyclopropyl-5-[5-(2-methylpropyl)-1,3-oxazol-2-yl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate is sourced from PubChem (CID 121340172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).