acetic acid;2-[[3-[[(E)-3-(4-carbamimidoylphenyl)prop-2-enoyl]amino]propyl-(carboxymethyl)carbamoyl]amino]-2-phenylacetic acid

C26H31N5O8 — CID 67709570

About acetic acid;2-[[3-[[(E)-3-(4-carbamimidoylphenyl)prop-2-enoyl]amino]propyl-(carboxymethyl)carbamoyl]amino]-2-phenylacetic acid

acetic acid;2-[[3-[[(E)-3-(4-carbamimidoylphenyl)prop-2-enoyl]amino]propyl-(carboxymethyl)carbamoyl]amino]-2-phenylacetic acid (PubChem CID 67709570) has the molecular formula C26H31N5O8 and a molecular weight of 541.56 g/mol. Its IUPAC name is acetic acid;2-[[3-[[(E)-3-(4-carbamimidoylphenyl)prop-2-enoyl]amino]propyl-(carboxymethyl)carbamoyl]amino]-2-phenylacetic acid.

Molecular Properties

• Compound Name: acetic acid;2-[[3-[[(E)-3-(4-carbamimidoylphenyl)prop-2-enoyl]amino]propyl-(carboxymethyl)carbamoyl]amino]-2-phenylacetic acid
• PubChem CID: 67709570
• Molecular Formula: C26H31N5O8
• Molecular Weight: 541.56 g/mol
• Exact Mass: 541.22
• IUPAC Name: acetic acid;2-[[3-[[(E)-3-(4-carbamimidoylphenyl)prop-2-enoyl]amino]propyl-(carboxymethyl)carbamoyl]amino]-2-phenylacetic acid
• SMILES: CC(=O)O.[H]/N=C(\N)c1ccc(/C=C/C(=O)NCCCN(CC(=O)O)C(=O)NC(C(=O)O)c2ccccc2)cc1
• InChI: InChI=1S/C24H27N5O6.C2H4O2/c25-22(26)18-10-7-16(8-11-18)9-12-19(30)27-13-4-14-29(15-20(31)32)24(35)28-21(23(33)34)17-5-2-1-3-6-17;1-2(3)4/h1-3,5-12,21H,4,13-15H2,(H3,25,26)(H,27,30)(H,28,35)(H,31,32)(H,33,34);1H3,(H,3,4)/b12-9+
• InChIKey: GQAOLNRDYGJTPU-NBYYMMLRSA-N
• XLogP: 1.50
• TPSA: 223.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.56
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[[3-[[(E)-3-(4-carbamimidoylphenyl)prop-2-enoyl]amino]propyl-(carboxymethyl)carbamoyl]amino]-2-phenylacetic acid?

The IUPAC name of acetic acid;2-[[3-[[(E)-3-(4-carbamimidoylphenyl)prop-2-enoyl]amino]propyl-(carboxymethyl)carbamoyl]amino]-2-phenylacetic acid (CID 67709570) is acetic acid;2-[[3-[[(E)-3-(4-carbamimidoylphenyl)prop-2-enoyl]amino]propyl-(carboxymethyl)carbamoyl]amino]-2-phenylacetic acid.

What is the SMILES notation for acetic acid;2-[[3-[[(E)-3-(4-carbamimidoylphenyl)prop-2-enoyl]amino]propyl-(carboxymethyl)carbamoyl]amino]-2-phenylacetic acid?

The canonical SMILES for acetic acid;2-[[3-[[(E)-3-(4-carbamimidoylphenyl)prop-2-enoyl]amino]propyl-(carboxymethyl)carbamoyl]amino]-2-phenylacetic acid is CC(=O)O.[H]/N=C(\N)c1ccc(/C=C/C(=O)NCCCN(CC(=O)O)C(=O)NC(C(=O)O)c2ccccc2)cc1.

What is the InChIKey of acetic acid;2-[[3-[[(E)-3-(4-carbamimidoylphenyl)prop-2-enoyl]amino]propyl-(carboxymethyl)carbamoyl]amino]-2-phenylacetic acid?

The InChIKey is GQAOLNRDYGJTPU-NBYYMMLRSA-N. The full InChI is InChI=1S/C24H27N5O6.C2H4O2/c25-22(26)18-10-7-16(8-11-18)9-12-19(30)27-13-4-14-29(15-20(31)32)24(35)28-21(23(33)34)17-5-2-1-3-6-17;1-2(3)4/h1-3,5-12,21H,4,13-15H2,(H3,25,26)(H,27,30)(H,28,35)(H,31,32)(H,33,34);1H3,(H,3,4)/b12-9+;.

What are the key properties of acetic acid;2-[[3-[[(E)-3-(4-carbamimidoylphenyl)prop-2-enoyl]amino]propyl-(carboxymethyl)carbamoyl]amino]-2-phenylacetic acid?

acetic acid;2-[[3-[[(E)-3-(4-carbamimidoylphenyl)prop-2-enoyl]amino]propyl-(carboxymethyl)carbamoyl]amino]-2-phenylacetic acid has a molecular weight of 541.56 g/mol, XLogP of 1.50, 12 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;2-[[3-[[(E)-3-(4-carbamimidoylphenyl)prop-2-enoyl]amino]propyl-(carboxymethyl)carbamoyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 67709570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).