methyl (2S)-2-(but-3-enoxycarbonylamino)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate

C21H27N5O6 — CID 10527308

About methyl (2S)-2-(but-3-enoxycarbonylamino)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate

methyl (2S)-2-(but-3-enoxycarbonylamino)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate (PubChem CID 10527308) has the molecular formula C21H27N5O6 and a molecular weight of 445.48 g/mol. Its IUPAC name is methyl (2S)-2-(but-3-enoxycarbonylamino)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-(but-3-enoxycarbonylamino)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate
• PubChem CID: 10527308
• Molecular Formula: C21H27N5O6
• Molecular Weight: 445.48 g/mol
• Exact Mass: 445.20
• IUPAC Name: methyl (2S)-2-(but-3-enoxycarbonylamino)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate
• SMILES: [H]/N=C(\N)c1ccc(C2=NO[C@@H](CC(=O)NC[C@H](NC(=O)OCCC=C)C(=O)OC)C2)cc1
• InChI: InChI=1S/C21H27N5O6/c1-3-4-9-31-21(29)25-17(20(28)30-2)12-24-18(27)11-15-10-16(26-32-15)13-5-7-14(8-6-13)19(22)23/h3,5-8,15,17H,1,4,9-12H2,2H3,(H3,22,23)(H,24,27)(H,25,29)/t15-,17+/m1/s1
• InChIKey: HVLVFKJAHHBLHP-WBVHZDCISA-N
• XLogP: 0.81
• TPSA: 165.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.48
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(but-3-enoxycarbonylamino)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate?

The IUPAC name of methyl (2S)-2-(but-3-enoxycarbonylamino)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate (CID 10527308) is methyl (2S)-2-(but-3-enoxycarbonylamino)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate.

What is the SMILES notation for methyl (2S)-2-(but-3-enoxycarbonylamino)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate?

The canonical SMILES for methyl (2S)-2-(but-3-enoxycarbonylamino)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate is [H]/N=C(\N)c1ccc(C2=NO[C@@H](CC(=O)NC[C@H](NC(=O)OCCC=C)C(=O)OC)C2)cc1.

What is the InChIKey of methyl (2S)-2-(but-3-enoxycarbonylamino)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate?

The InChIKey is HVLVFKJAHHBLHP-WBVHZDCISA-N. The full InChI is InChI=1S/C21H27N5O6/c1-3-4-9-31-21(29)25-17(20(28)30-2)12-24-18(27)11-15-10-16(26-32-15)13-5-7-14(8-6-13)19(22)23/h3,5-8,15,17H,1,4,9-12H2,2H3,(H3,22,23)(H,24,27)(H,25,29)/t15-,17+/m1/s1.

What are the key properties of methyl (2S)-2-(but-3-enoxycarbonylamino)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate?

methyl (2S)-2-(but-3-enoxycarbonylamino)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate has a molecular weight of 445.48 g/mol, XLogP of 0.81, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-(but-3-enoxycarbonylamino)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoate is sourced from PubChem (CID 10527308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).