benzenesulfonic acid;(2S)-2-(butoxycarbonylamino)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid

C26H33N5O9S — CID 10483572

About benzenesulfonic acid;(2S)-2-(butoxycarbonylamino)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid

benzenesulfonic acid;(2S)-2-(butoxycarbonylamino)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid (PubChem CID 10483572) has the molecular formula C26H33N5O9S and a molecular weight of 591.64 g/mol. Its IUPAC name is benzenesulfonic acid;(2S)-2-(butoxycarbonylamino)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: benzenesulfonic acid;(2S)-2-(butoxycarbonylamino)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid
• PubChem CID: 10483572
• Molecular Formula: C26H33N5O9S
• Molecular Weight: 591.64 g/mol
• Exact Mass: 591.20
• IUPAC Name: benzenesulfonic acid;(2S)-2-(butoxycarbonylamino)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid
• SMILES: O=S(=O)(O)c1ccccc1.[H]/N=C(\N)c1ccc(C2=NO[C@@H](CC(=O)NC[C@H](NC(=O)OCCCC)C(=O)O)C2)cc1
• InChI: InChI=1S/C20H27N5O6.C6H6O3S/c1-2-3-8-30-20(29)24-16(19(27)28)11-23-17(26)10-14-9-15(25-31-14)12-4-6-13(7-5-12)18(21)22;7-10(8,9)6-4-2-1-3-5-6/h4-7,14,16H,2-3,8-11H2,1H3,(H3,21,22)(H,23,26)(H,24,29)(H,27,28);1-5H,(H,7,8,9)/t14-,16+;/m1./s1
• InChIKey: TUNJJGACUGPHMX-XMZRARIVSA-N
• XLogP: 1.88
• TPSA: 230.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.64
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;(2S)-2-(butoxycarbonylamino)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid?

The IUPAC name of benzenesulfonic acid;(2S)-2-(butoxycarbonylamino)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid (CID 10483572) is benzenesulfonic acid;(2S)-2-(butoxycarbonylamino)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid.

What is the SMILES notation for benzenesulfonic acid;(2S)-2-(butoxycarbonylamino)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid?

The canonical SMILES for benzenesulfonic acid;(2S)-2-(butoxycarbonylamino)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid is O=S(=O)(O)c1ccccc1.[H]/N=C(\N)c1ccc(C2=NO[C@@H](CC(=O)NC[C@H](NC(=O)OCCCC)C(=O)O)C2)cc1.

What is the InChIKey of benzenesulfonic acid;(2S)-2-(butoxycarbonylamino)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid?

The InChIKey is TUNJJGACUGPHMX-XMZRARIVSA-N. The full InChI is InChI=1S/C20H27N5O6.C6H6O3S/c1-2-3-8-30-20(29)24-16(19(27)28)11-23-17(26)10-14-9-15(25-31-14)12-4-6-13(7-5-12)18(21)22;7-10(8,9)6-4-2-1-3-5-6/h4-7,14,16H,2-3,8-11H2,1H3,(H3,21,22)(H,23,26)(H,24,29)(H,27,28);1-5H,(H,7,8,9)/t14-,16+;/m1./s1.

What are the key properties of benzenesulfonic acid;(2S)-2-(butoxycarbonylamino)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid?

benzenesulfonic acid;(2S)-2-(butoxycarbonylamino)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid has a molecular weight of 591.64 g/mol, XLogP of 1.88, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzenesulfonic acid;(2S)-2-(butoxycarbonylamino)-3-[[2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 10483572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).