(2R)-2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-(2-ethoxy-2-oxoethyl)amino]-2,3-diethylbutanedioic acid

C30H35N3O9 — CID 90943041

About (2R)-2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-(2-ethoxy-2-oxoethyl)amino]-2,3-diethylbutanedioic acid

(2R)-2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-(2-ethoxy-2-oxoethyl)amino]-2,3-diethylbutanedioic acid (PubChem CID 90943041) has the molecular formula C30H35N3O9 and a molecular weight of 581.62 g/mol. Its IUPAC name is (2R)-2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-(2-ethoxy-2-oxoethyl)amino]-2,3-diethylbutanedioic acid.

Molecular Properties

• Compound Name: (2R)-2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-(2-ethoxy-2-oxoethyl)amino]-2,3-diethylbutanedioic acid
• PubChem CID: 90943041
• Molecular Formula: C30H35N3O9
• Molecular Weight: 581.62 g/mol
• Exact Mass: 581.24
• IUPAC Name: (2R)-2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-(2-ethoxy-2-oxoethyl)amino]-2,3-diethylbutanedioic acid
• SMILES: [H]/N=C(\N)c1ccc(OC(=O)c2ccc(C=C(C)C(=O)N(CC(=O)OCC)[C@@](CC)(C(=O)O)C(CC)C(=O)O)cc2)cc1
• InChI: InChI=1S/C30H35N3O9/c1-5-23(27(36)37)30(6-2,29(39)40)33(17-24(34)41-7-3)26(35)18(4)16-19-8-10-21(11-9-19)28(38)42-22-14-12-20(13-15-22)25(31)32/h8-16,23H,5-7,17H2,1-4H3,(H3,31,32)(H,36,37)(H,39,40)/t23?,30-/m1/s1
• InChIKey: HMJWAHDECBWZIZ-JSTCWRMYSA-N
• XLogP: 3.33
• TPSA: 197.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.62
LogP ≤ 5	3.33
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 (2R)-2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-(2-ethoxy-2-oxoethyl)amino]-2,3-diethylbutanedioic acid?

The IUPAC name of (2R)-2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-(2-ethoxy-2-oxoethyl)amino]-2,3-diethylbutanedioic acid (CID 90943041) is (2R)-2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-(2-ethoxy-2-oxoethyl)amino]-2,3-diethylbutanedioic acid.

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

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

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

The InChIKey is HMJWAHDECBWZIZ-JSTCWRMYSA-N. The full InChI is InChI=1S/C30H35N3O9/c1-5-23(27(36)37)30(6-2,29(39)40)33(17-24(34)41-7-3)26(35)18(4)16-19-8-10-21(11-9-19)28(38)42-22-14-12-20(13-15-22)25(31)32/h8-16,23H,5-7,17H2,1-4H3,(H3,31,32)(H,36,37)(H,39,40)/t23?,30-/m1/s1.

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

(2R)-2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-(2-ethoxy-2-oxoethyl)amino]-2,3-diethylbutanedioic acid has a molecular weight of 581.62 g/mol, XLogP of 3.33, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-(2-ethoxy-2-oxoethyl)amino]-2,3-diethylbutanedioic acid is sourced from PubChem (CID 90943041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).