4-[[(2R)-1-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-3-carboxypropan-2-yl]carbamoyl]benzoic acid

C22H21N3O9 — CID 54121784

About 4-[[(2R)-1-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-3-carboxypropan-2-yl]carbamoyl]benzoic acid

4-[[(2R)-1-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-3-carboxypropan-2-yl]carbamoyl]benzoic acid (PubChem CID 54121784) has the molecular formula C22H21N3O9 and a molecular weight of 471.42 g/mol. Its IUPAC name is 4-[[(2R)-1-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-3-carboxypropan-2-yl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(2R)-1-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-3-carboxypropan-2-yl]carbamoyl]benzoic acid
• PubChem CID: 54121784
• Molecular Formula: C22H21N3O9
• Molecular Weight: 471.42 g/mol
• Exact Mass: 471.13
• IUPAC Name: 4-[[(2R)-1-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-3-carboxypropan-2-yl]carbamoyl]benzoic acid
• SMILES: [H]/N=C(\N)c1ccc(CC(=O)C(=O)O)c(OC[C@@H](CC(=O)O)NC(=O)c2ccc(C(=O)O)cc2)c1
• InChI: InChI=1S/C22H21N3O9/c23-19(24)14-6-5-13(7-16(26)22(32)33)17(8-14)34-10-15(9-18(27)28)25-20(29)11-1-3-12(4-2-11)21(30)31/h1-6,8,15H,7,9-10H2,(H3,23,24)(H,25,29)(H,27,28)(H,30,31)(H,32,33)/t15-/m1/s1
• InChIKey: NOFKRVXNCHLBJU-OAHLLOKOSA-N
• XLogP: 0.52
• TPSA: 217.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.42
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-1-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-3-carboxypropan-2-yl]carbamoyl]benzoic acid?

The IUPAC name of 4-[[(2R)-1-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-3-carboxypropan-2-yl]carbamoyl]benzoic acid (CID 54121784) is 4-[[(2R)-1-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-3-carboxypropan-2-yl]carbamoyl]benzoic acid.

What is the SMILES notation for 4-[[(2R)-1-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-3-carboxypropan-2-yl]carbamoyl]benzoic acid?

The canonical SMILES for 4-[[(2R)-1-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-3-carboxypropan-2-yl]carbamoyl]benzoic acid is [H]/N=C(\N)c1ccc(CC(=O)C(=O)O)c(OC[C@@H](CC(=O)O)NC(=O)c2ccc(C(=O)O)cc2)c1.

What is the InChIKey of 4-[[(2R)-1-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-3-carboxypropan-2-yl]carbamoyl]benzoic acid?

The InChIKey is NOFKRVXNCHLBJU-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H21N3O9/c23-19(24)14-6-5-13(7-16(26)22(32)33)17(8-14)34-10-15(9-18(27)28)25-20(29)11-1-3-12(4-2-11)21(30)31/h1-6,8,15H,7,9-10H2,(H3,23,24)(H,25,29)(H,27,28)(H,30,31)(H,32,33)/t15-/m1/s1.

What are the key properties of 4-[[(2R)-1-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-3-carboxypropan-2-yl]carbamoyl]benzoic acid?

4-[[(2R)-1-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-3-carboxypropan-2-yl]carbamoyl]benzoic acid has a molecular weight of 471.42 g/mol, XLogP of 0.52, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R)-1-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-3-carboxypropan-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 54121784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).