tert-butyl 3-[(4S,5S)-5-(2-bromophenyl)-4-(dimethylaminocarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate

C28H36BrN3O6 — CID 23975801

About tert-butyl 3-[(4S,5S)-5-(2-bromophenyl)-4-(dimethylaminocarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate

tert-butyl 3-[(4S,5S)-5-(2-bromophenyl)-4-(dimethylaminocarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate (PubChem CID 23975801) has the molecular formula C28H36BrN3O6 and a molecular weight of 590.52 g/mol. Its IUPAC name is tert-butyl 3-[(4S,5S)-5-(2-bromophenyl)-4-(dimethylaminocarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[(4S,5S)-5-(2-bromophenyl)-4-(dimethylaminocarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate
• PubChem CID: 23975801
• Molecular Formula: C28H36BrN3O6
• Molecular Weight: 590.52 g/mol
• Exact Mass: 589.18
• IUPAC Name: tert-butyl 3-[(4S,5S)-5-(2-bromophenyl)-4-(dimethylaminocarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate
• SMILES: CN(C)NC(=O)[C@@]1(CCC(=O)OC(C)(C)C)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1Br
• InChI: InChI=1S/C28H36BrN3O6/c1-27(2,3)38-23(34)15-16-28(26(35)31-32(4)5)24(21-9-6-7-10-22(21)29)37-25(30-28)19-11-13-20(14-12-19)36-18-8-17-33/h6-7,9-14,24,33H,8,15-18H2,1-5H3,(H,31,35)/t24-,28-/m0/s1
• InChIKey: IQAGWKQOKZAYCX-CUBQBAPOSA-N
• XLogP: 4.18
• TPSA: 109.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.52
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-[(4S,5S)-5-(2-bromophenyl)-4-(dimethylaminocarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate (CID 23975801) is tert-butyl 3-[(4S,5S)-5-(2-bromophenyl)-4-(dimethylaminocarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate.

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

The canonical SMILES for tert-butyl 3-[(4S,5S)-5-(2-bromophenyl)-4-(dimethylaminocarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate is CN(C)NC(=O)[C@@]1(CCC(=O)OC(C)(C)C)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1Br.

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

The InChIKey is IQAGWKQOKZAYCX-CUBQBAPOSA-N. The full InChI is InChI=1S/C28H36BrN3O6/c1-27(2,3)38-23(34)15-16-28(26(35)31-32(4)5)24(21-9-6-7-10-22(21)29)37-25(30-28)19-11-13-20(14-12-19)36-18-8-17-33/h6-7,9-14,24,33H,8,15-18H2,1-5H3,(H,31,35)/t24-,28-/m0/s1.

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

tert-butyl 3-[(4S,5S)-5-(2-bromophenyl)-4-(dimethylaminocarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate has a molecular weight of 590.52 g/mol, XLogP of 4.18, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(4S,5S)-5-(2-bromophenyl)-4-(dimethylaminocarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate is sourced from PubChem (CID 23975801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).