3-amino-4-[2-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]ethoxy]benzoic acid

C27H30N4O6 — CID 69332175

About 3-amino-4-[2-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]ethoxy]benzoic acid

3-amino-4-[2-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]ethoxy]benzoic acid (PubChem CID 69332175) has the molecular formula C27H30N4O6 and a molecular weight of 506.56 g/mol. Its IUPAC name is 3-amino-4-[2-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]ethoxy]benzoic acid.

Molecular Properties

• Compound Name: 3-amino-4-[2-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]ethoxy]benzoic acid
• PubChem CID: 69332175
• Molecular Formula: C27H30N4O6
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.22
• IUPAC Name: 3-amino-4-[2-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]ethoxy]benzoic acid
• SMILES: COc1cc(CC(=O)CNCCOc2ccc(C(=O)O)cc2N)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C27H30N4O6/c1-17-5-3-4-6-22(17)30-27(35)31-23-9-7-18(14-25(23)36-2)13-20(32)16-29-11-12-37-24-10-8-19(26(33)34)15-21(24)28/h3-10,14-15,29H,11-13,16,28H2,1-2H3,(H,33,34)(H2,30,31,35)
• InChIKey: KSEANYMZYMCAEZ-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 152.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]ethoxy]benzoic acid?

The IUPAC name of 3-amino-4-[2-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]ethoxy]benzoic acid (CID 69332175) is 3-amino-4-[2-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]ethoxy]benzoic acid.

What is the SMILES notation for 3-amino-4-[2-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]ethoxy]benzoic acid?

The canonical SMILES for 3-amino-4-[2-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]ethoxy]benzoic acid is COc1cc(CC(=O)CNCCOc2ccc(C(=O)O)cc2N)ccc1NC(=O)Nc1ccccc1C.

What is the InChIKey of 3-amino-4-[2-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]ethoxy]benzoic acid?

The InChIKey is KSEANYMZYMCAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O6/c1-17-5-3-4-6-22(17)30-27(35)31-23-9-7-18(14-25(23)36-2)13-20(32)16-29-11-12-37-24-10-8-19(26(33)34)15-21(24)28/h3-10,14-15,29H,11-13,16,28H2,1-2H3,(H,33,34)(H2,30,31,35).

What are the key properties of 3-amino-4-[2-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]ethoxy]benzoic acid?

3-amino-4-[2-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]ethoxy]benzoic acid has a molecular weight of 506.56 g/mol, XLogP of 3.71, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[2-[[3-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopropyl]amino]ethoxy]benzoic acid is sourced from PubChem (CID 69332175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).