(2S)-2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-ethylamino]-3-(3-ethoxycarbonylphenyl)propanoic acid

C32H33N3O7 — CID 68564013

About (2S)-2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-ethylamino]-3-(3-ethoxycarbonylphenyl)propanoic acid

(2S)-2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-ethylamino]-3-(3-ethoxycarbonylphenyl)propanoic acid (PubChem CID 68564013) has the molecular formula C32H33N3O7 and a molecular weight of 571.63 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-ethylamino]-3-(3-ethoxycarbonylphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-ethylamino]-3-(3-ethoxycarbonylphenyl)propanoic acid
• PubChem CID: 68564013
• Molecular Formula: C32H33N3O7
• Molecular Weight: 571.63 g/mol
• Exact Mass: 571.23
• IUPAC Name: (2S)-2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-ethylamino]-3-(3-ethoxycarbonylphenyl)propanoic acid
• SMILES: [H]/N=C(\N)c1ccc(OC(=O)c2ccc(/C=C(\C)C(=O)N(CC)[C@@H](Cc3cccc(C(=O)OCC)c3)C(=O)O)cc2)cc1
• InChI: InChI=1S/C32H33N3O7/c1-4-35(27(30(37)38)19-22-7-6-8-25(18-22)31(39)41-5-2)29(36)20(3)17-21-9-11-24(12-10-21)32(40)42-26-15-13-23(14-16-26)28(33)34/h6-18,27H,4-5,19H2,1-3H3,(H3,33,34)(H,37,38)/b20-17+/t27-/m0/s1
• InChIKey: XKDWLHIWLNJNMJ-YJRBMFNESA-N
• XLogP: 4.31
• TPSA: 160.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.63
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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]-ethylamino]-3-(3-ethoxycarbonylphenyl)propanoic acid?

The IUPAC name of (2S)-2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-ethylamino]-3-(3-ethoxycarbonylphenyl)propanoic acid (CID 68564013) is (2S)-2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-ethylamino]-3-(3-ethoxycarbonylphenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-ethylamino]-3-(3-ethoxycarbonylphenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-ethylamino]-3-(3-ethoxycarbonylphenyl)propanoic acid is [H]/N=C(\N)c1ccc(OC(=O)c2ccc(/C=C(\C)C(=O)N(CC)[C@@H](Cc3cccc(C(=O)OCC)c3)C(=O)O)cc2)cc1.

What is the InChIKey of (2S)-2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-ethylamino]-3-(3-ethoxycarbonylphenyl)propanoic acid?

The InChIKey is XKDWLHIWLNJNMJ-YJRBMFNESA-N. The full InChI is InChI=1S/C32H33N3O7/c1-4-35(27(30(37)38)19-22-7-6-8-25(18-22)31(39)41-5-2)29(36)20(3)17-21-9-11-24(12-10-21)32(40)42-26-15-13-23(14-16-26)28(33)34/h6-18,27H,4-5,19H2,1-3H3,(H3,33,34)(H,37,38)/b20-17+/t27-/m0/s1.

What are the key properties of (2S)-2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-ethylamino]-3-(3-ethoxycarbonylphenyl)propanoic acid?

(2S)-2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-ethylamino]-3-(3-ethoxycarbonylphenyl)propanoic acid has a molecular weight of 571.63 g/mol, XLogP of 4.31, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-ethylamino]-3-(3-ethoxycarbonylphenyl)propanoic acid is sourced from PubChem (CID 68564013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).