(E)-2-[(2S)-2-[[(2S)-2-(morpholine-4-carbonylamino)-3-phenylpropanoyl]amino]-4-phenylbutanoyl]oxyethenesulfonic acid

C26H31N3O8S — CID 10007591

About (E)-2-[(2S)-2-[[(2S)-2-(morpholine-4-carbonylamino)-3-phenylpropanoyl]amino]-4-phenylbutanoyl]oxyethenesulfonic acid

(E)-2-[(2S)-2-[[(2S)-2-(morpholine-4-carbonylamino)-3-phenylpropanoyl]amino]-4-phenylbutanoyl]oxyethenesulfonic acid (PubChem CID 10007591) has the molecular formula C26H31N3O8S and a molecular weight of 545.61 g/mol. Its IUPAC name is (E)-2-[(2S)-2-[[(2S)-2-(morpholine-4-carbonylamino)-3-phenylpropanoyl]amino]-4-phenylbutanoyl]oxyethenesulfonic acid.

Molecular Properties

• Compound Name: (E)-2-[(2S)-2-[[(2S)-2-(morpholine-4-carbonylamino)-3-phenylpropanoyl]amino]-4-phenylbutanoyl]oxyethenesulfonic acid
• PubChem CID: 10007591
• Molecular Formula: C26H31N3O8S
• Molecular Weight: 545.61 g/mol
• Exact Mass: 545.18
• IUPAC Name: (E)-2-[(2S)-2-[[(2S)-2-(morpholine-4-carbonylamino)-3-phenylpropanoyl]amino]-4-phenylbutanoyl]oxyethenesulfonic acid
• SMILES: O=C(N[C@@H](CCc1ccccc1)C(=O)O/C=C/S(=O)(=O)O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1
• InChI: InChI=1S/C26H31N3O8S/c30-24(23(19-21-9-5-2-6-10-21)28-26(32)29-13-15-36-16-14-29)27-22(12-11-20-7-3-1-4-8-20)25(31)37-17-18-38(33,34)35/h1-10,17-18,22-23H,11-16,19H2,(H,27,30)(H,28,32)(H,33,34,35)/b18-17+/t22-,23-/m0/s1
• InChIKey: AESUUKQLRQLZCP-ZRPIXQTESA-N
• XLogP: 1.66
• TPSA: 151.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.61
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(2S)-2-[[(2S)-2-(morpholine-4-carbonylamino)-3-phenylpropanoyl]amino]-4-phenylbutanoyl]oxyethenesulfonic acid?

The IUPAC name of (E)-2-[(2S)-2-[[(2S)-2-(morpholine-4-carbonylamino)-3-phenylpropanoyl]amino]-4-phenylbutanoyl]oxyethenesulfonic acid (CID 10007591) is (E)-2-[(2S)-2-[[(2S)-2-(morpholine-4-carbonylamino)-3-phenylpropanoyl]amino]-4-phenylbutanoyl]oxyethenesulfonic acid.

What is the SMILES notation for (E)-2-[(2S)-2-[[(2S)-2-(morpholine-4-carbonylamino)-3-phenylpropanoyl]amino]-4-phenylbutanoyl]oxyethenesulfonic acid?

The canonical SMILES for (E)-2-[(2S)-2-[[(2S)-2-(morpholine-4-carbonylamino)-3-phenylpropanoyl]amino]-4-phenylbutanoyl]oxyethenesulfonic acid is O=C(N[C@@H](CCc1ccccc1)C(=O)O/C=C/S(=O)(=O)O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1.

What is the InChIKey of (E)-2-[(2S)-2-[[(2S)-2-(morpholine-4-carbonylamino)-3-phenylpropanoyl]amino]-4-phenylbutanoyl]oxyethenesulfonic acid?

The InChIKey is AESUUKQLRQLZCP-ZRPIXQTESA-N. The full InChI is InChI=1S/C26H31N3O8S/c30-24(23(19-21-9-5-2-6-10-21)28-26(32)29-13-15-36-16-14-29)27-22(12-11-20-7-3-1-4-8-20)25(31)37-17-18-38(33,34)35/h1-10,17-18,22-23H,11-16,19H2,(H,27,30)(H,28,32)(H,33,34,35)/b18-17+/t22-,23-/m0/s1.

What are the key properties of (E)-2-[(2S)-2-[[(2S)-2-(morpholine-4-carbonylamino)-3-phenylpropanoyl]amino]-4-phenylbutanoyl]oxyethenesulfonic acid?

(E)-2-[(2S)-2-[[(2S)-2-(morpholine-4-carbonylamino)-3-phenylpropanoyl]amino]-4-phenylbutanoyl]oxyethenesulfonic acid has a molecular weight of 545.61 g/mol, XLogP of 1.66, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[(2S)-2-[[(2S)-2-(morpholine-4-carbonylamino)-3-phenylpropanoyl]amino]-4-phenylbutanoyl]oxyethenesulfonic acid is sourced from PubChem (CID 10007591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).