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

C29H38BrN3O8 — CID 23919254

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

tert-butyl 3-[(4S,5S)-5-(4-bromophenyl)-4-[(1,3-dihydroxypropan-2-ylamino)carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate (PubChem CID 23919254) has the molecular formula C29H38BrN3O8 and a molecular weight of 636.54 g/mol. Its IUPAC name is tert-butyl 3-[(4S,5S)-5-(4-bromophenyl)-4-[(1,3-dihydroxypropan-2-ylamino)carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[(4S,5S)-5-(4-bromophenyl)-4-[(1,3-dihydroxypropan-2-ylamino)carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate
• PubChem CID: 23919254
• Molecular Formula: C29H38BrN3O8
• Molecular Weight: 636.54 g/mol
• Exact Mass: 635.18
• IUPAC Name: tert-butyl 3-[(4S,5S)-5-(4-bromophenyl)-4-[(1,3-dihydroxypropan-2-ylamino)carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate
• SMILES: CC(C)(C)OC(=O)CC[C@]1(C(=O)NNC(CO)CO)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(Br)cc1
• InChI: InChI=1S/C29H38BrN3O8/c1-28(2,3)41-24(37)13-14-29(27(38)33-32-22(17-35)18-36)25(19-5-9-21(30)10-6-19)40-26(31-29)20-7-11-23(12-8-20)39-16-4-15-34/h5-12,22,25,32,34-36H,4,13-18H2,1-3H3,(H,33,38)/t25-,29-/m0/s1
• InChIKey: HZYHXNISNVCDAC-SVEHJYQDSA-N
• XLogP: 2.56
• TPSA: 158.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.54
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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-(4-bromophenyl)-4-[(1,3-dihydroxypropan-2-ylamino)carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate?

The IUPAC name of tert-butyl 3-[(4S,5S)-5-(4-bromophenyl)-4-[(1,3-dihydroxypropan-2-ylamino)carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate (CID 23919254) is tert-butyl 3-[(4S,5S)-5-(4-bromophenyl)-4-[(1,3-dihydroxypropan-2-ylamino)carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate.

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

The canonical SMILES for tert-butyl 3-[(4S,5S)-5-(4-bromophenyl)-4-[(1,3-dihydroxypropan-2-ylamino)carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate is CC(C)(C)OC(=O)CC[C@]1(C(=O)NNC(CO)CO)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(Br)cc1.

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

The InChIKey is HZYHXNISNVCDAC-SVEHJYQDSA-N. The full InChI is InChI=1S/C29H38BrN3O8/c1-28(2,3)41-24(37)13-14-29(27(38)33-32-22(17-35)18-36)25(19-5-9-21(30)10-6-19)40-26(31-29)20-7-11-23(12-8-20)39-16-4-15-34/h5-12,22,25,32,34-36H,4,13-18H2,1-3H3,(H,33,38)/t25-,29-/m0/s1.

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

tert-butyl 3-[(4S,5S)-5-(4-bromophenyl)-4-[(1,3-dihydroxypropan-2-ylamino)carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate has a molecular weight of 636.54 g/mol, XLogP of 2.56, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(4S,5S)-5-(4-bromophenyl)-4-[(1,3-dihydroxypropan-2-ylamino)carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate is sourced from PubChem (CID 23919254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).