ethyl (4S,5S)-5-[(2R)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-methyl-4,5-dihydro-1,2-oxazole-3-carboxylate

C17H28N2O7 — CID 51041724

About ethyl (4S,5S)-5-[(2R)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-methyl-4,5-dihydro-1,2-oxazole-3-carboxylate

ethyl (4S,5S)-5-[(2R)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-methyl-4,5-dihydro-1,2-oxazole-3-carboxylate (PubChem CID 51041724) has the molecular formula C17H28N2O7 and a molecular weight of 372.42 g/mol. Its IUPAC name is ethyl (4S,5S)-5-[(2R)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-methyl-4,5-dihydro-1,2-oxazole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S,5S)-5-[(2R)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-methyl-4,5-dihydro-1,2-oxazole-3-carboxylate
• PubChem CID: 51041724
• Molecular Formula: C17H28N2O7
• Molecular Weight: 372.42 g/mol
• Exact Mass: 372.19
• IUPAC Name: ethyl (4S,5S)-5-[(2R)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-methyl-4,5-dihydro-1,2-oxazole-3-carboxylate
• SMILES: CCOC(=O)C1=NO[C@@H](C[C@@H](NC(=O)OC(C)(C)C)C(=O)OCC)[C@H]1C
• InChI: InChI=1S/C17H28N2O7/c1-7-23-14(20)11(18-16(22)25-17(4,5)6)9-12-10(3)13(19-26-12)15(21)24-8-2/h10-12H,7-9H2,1-6H3,(H,18,22)/t10-,11-,12+/m1/s1
• InChIKey: JLVQWITUVQGCJR-UTUOFQBUSA-N
• XLogP: 1.79
• TPSA: 112.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.42
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5S)-5-[(2R)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-methyl-4,5-dihydro-1,2-oxazole-3-carboxylate?

The IUPAC name of ethyl (4S,5S)-5-[(2R)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-methyl-4,5-dihydro-1,2-oxazole-3-carboxylate (CID 51041724) is ethyl (4S,5S)-5-[(2R)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-methyl-4,5-dihydro-1,2-oxazole-3-carboxylate.

What is the SMILES notation for ethyl (4S,5S)-5-[(2R)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-methyl-4,5-dihydro-1,2-oxazole-3-carboxylate?

The canonical SMILES for ethyl (4S,5S)-5-[(2R)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-methyl-4,5-dihydro-1,2-oxazole-3-carboxylate is CCOC(=O)C1=NO[C@@H](C[C@@H](NC(=O)OC(C)(C)C)C(=O)OCC)[C@H]1C.

What is the InChIKey of ethyl (4S,5S)-5-[(2R)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-methyl-4,5-dihydro-1,2-oxazole-3-carboxylate?

The InChIKey is JLVQWITUVQGCJR-UTUOFQBUSA-N. The full InChI is InChI=1S/C17H28N2O7/c1-7-23-14(20)11(18-16(22)25-17(4,5)6)9-12-10(3)13(19-26-12)15(21)24-8-2/h10-12H,7-9H2,1-6H3,(H,18,22)/t10-,11-,12+/m1/s1.

What are the key properties of ethyl (4S,5S)-5-[(2R)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-methyl-4,5-dihydro-1,2-oxazole-3-carboxylate?

ethyl (4S,5S)-5-[(2R)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-methyl-4,5-dihydro-1,2-oxazole-3-carboxylate has a molecular weight of 372.42 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S,5S)-5-[(2R)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-4-methyl-4,5-dihydro-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 51041724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).