(2S)-2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-(3-ethoxy-3-oxopropyl)amino]-2,3-diethylbutanedioic acid

C31H37N3O9 — CID 87498555

About (2S)-2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-(3-ethoxy-3-oxopropyl)amino]-2,3-diethylbutanedioic acid

(2S)-2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-(3-ethoxy-3-oxopropyl)amino]-2,3-diethylbutanedioic acid (PubChem CID 87498555) has the molecular formula C31H37N3O9 and a molecular weight of 595.65 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-(3-ethoxy-3-oxopropyl)amino]-2,3-diethylbutanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-(3-ethoxy-3-oxopropyl)amino]-2,3-diethylbutanedioic acid
• PubChem CID: 87498555
• Molecular Formula: C31H37N3O9
• Molecular Weight: 595.65 g/mol
• Exact Mass: 595.25
• IUPAC Name: (2S)-2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-(3-ethoxy-3-oxopropyl)amino]-2,3-diethylbutanedioic acid
• SMILES: [H]/N=C(\N)c1ccc(OC(=O)c2ccc(/C=C(\C)C(=O)N(CCC(=O)OCC)[C@](CC)(C(=O)O)C(CC)C(=O)O)cc2)cc1
• InChI: InChI=1S/C31H37N3O9/c1-5-24(28(37)38)31(6-2,30(40)41)34(17-16-25(35)42-7-3)27(36)19(4)18-20-8-10-22(11-9-20)29(39)43-23-14-12-21(13-15-23)26(32)33/h8-15,18,24H,5-7,16-17H2,1-4H3,(H3,32,33)(H,37,38)(H,40,41)/b19-18+/t24?,31-/m0/s1
• InChIKey: LWSDWMHNGUZQCP-DTRBWQKJSA-N
• XLogP: 3.72
• TPSA: 197.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.65
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-(3-ethoxy-3-oxopropyl)amino]-2,3-diethylbutanedioic acid?

The IUPAC name of (2S)-2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-(3-ethoxy-3-oxopropyl)amino]-2,3-diethylbutanedioic acid (CID 87498555) is (2S)-2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-(3-ethoxy-3-oxopropyl)amino]-2,3-diethylbutanedioic acid.

What is the SMILES notation for (2S)-2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-(3-ethoxy-3-oxopropyl)amino]-2,3-diethylbutanedioic acid?

The canonical SMILES for (2S)-2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-(3-ethoxy-3-oxopropyl)amino]-2,3-diethylbutanedioic acid is [H]/N=C(\N)c1ccc(OC(=O)c2ccc(/C=C(\C)C(=O)N(CCC(=O)OCC)[C@](CC)(C(=O)O)C(CC)C(=O)O)cc2)cc1.

What is the InChIKey of (2S)-2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-(3-ethoxy-3-oxopropyl)amino]-2,3-diethylbutanedioic acid?

The InChIKey is LWSDWMHNGUZQCP-DTRBWQKJSA-N. The full InChI is InChI=1S/C31H37N3O9/c1-5-24(28(37)38)31(6-2,30(40)41)34(17-16-25(35)42-7-3)27(36)19(4)18-20-8-10-22(11-9-20)29(39)43-23-14-12-21(13-15-23)26(32)33/h8-15,18,24H,5-7,16-17H2,1-4H3,(H3,32,33)(H,37,38)(H,40,41)/b19-18+/t24?,31-/m0/s1.

What are the key properties of (2S)-2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-(3-ethoxy-3-oxopropyl)amino]-2,3-diethylbutanedioic acid?

(2S)-2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-(3-ethoxy-3-oxopropyl)amino]-2,3-diethylbutanedioic acid has a molecular weight of 595.65 g/mol, XLogP of 3.72, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-(3-ethoxy-3-oxopropyl)amino]-2,3-diethylbutanedioic acid is sourced from PubChem (CID 87498555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).