tert-butyl 3-[(4R)-4-[2-(2-ethoxyphenyl)ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate

C30H40N2O7 — CID 23835765

About tert-butyl 3-[(4R)-4-[2-(2-ethoxyphenyl)ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate

tert-butyl 3-[(4R)-4-[2-(2-ethoxyphenyl)ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate (PubChem CID 23835765) has the molecular formula C30H40N2O7 and a molecular weight of 540.66 g/mol. Its IUPAC name is tert-butyl 3-[(4R)-4-[2-(2-ethoxyphenyl)ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[(4R)-4-[2-(2-ethoxyphenyl)ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate
• PubChem CID: 23835765
• Molecular Formula: C30H40N2O7
• Molecular Weight: 540.66 g/mol
• Exact Mass: 540.28
• IUPAC Name: tert-butyl 3-[(4R)-4-[2-(2-ethoxyphenyl)ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate
• SMILES: CCOc1ccccc1CCNC(=O)[C@@]1(CCC(=O)OC(C)(C)C)COC(c2ccc(OCCCO)cc2)=N1
• InChI: InChI=1S/C30H40N2O7/c1-5-36-25-10-7-6-9-22(25)16-18-31-28(35)30(17-15-26(34)39-29(2,3)4)21-38-27(32-30)23-11-13-24(14-12-23)37-20-8-19-33/h6-7,9-14,33H,5,8,15-21H2,1-4H3,(H,31,35)/t30-/m1/s1
• InChIKey: YERMDJCXNKMODH-SSEXGKCCSA-N
• XLogP: 3.84
• TPSA: 115.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.66
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4R)-4-[2-(2-ethoxyphenyl)ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate?

The IUPAC name of tert-butyl 3-[(4R)-4-[2-(2-ethoxyphenyl)ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate (CID 23835765) is tert-butyl 3-[(4R)-4-[2-(2-ethoxyphenyl)ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate.

What is the SMILES notation for tert-butyl 3-[(4R)-4-[2-(2-ethoxyphenyl)ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate?

The canonical SMILES for tert-butyl 3-[(4R)-4-[2-(2-ethoxyphenyl)ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate is CCOc1ccccc1CCNC(=O)[C@@]1(CCC(=O)OC(C)(C)C)COC(c2ccc(OCCCO)cc2)=N1.

What is the InChIKey of tert-butyl 3-[(4R)-4-[2-(2-ethoxyphenyl)ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate?

The InChIKey is YERMDJCXNKMODH-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H40N2O7/c1-5-36-25-10-7-6-9-22(25)16-18-31-28(35)30(17-15-26(34)39-29(2,3)4)21-38-27(32-30)23-11-13-24(14-12-23)37-20-8-19-33/h6-7,9-14,33H,5,8,15-21H2,1-4H3,(H,31,35)/t30-/m1/s1.

What are the key properties of tert-butyl 3-[(4R)-4-[2-(2-ethoxyphenyl)ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate?

tert-butyl 3-[(4R)-4-[2-(2-ethoxyphenyl)ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate has a molecular weight of 540.66 g/mol, XLogP of 3.84, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(4R)-4-[2-(2-ethoxyphenyl)ethylcarbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate is sourced from PubChem (CID 23835765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).