3-[4-[(2,3-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C20H21Cl2N3O5 — CID 143106551

About 3-[4-[(2,3-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[4-[(2,3-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 143106551) has the molecular formula C20H21Cl2N3O5 and a molecular weight of 454.31 g/mol. Its IUPAC name is 3-[4-[(2,3-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(2,3-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 143106551
• Molecular Formula: C20H21Cl2N3O5
• Molecular Weight: 454.31 g/mol
• Exact Mass: 453.09
• IUPAC Name: 3-[4-[(2,3-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: CC(C)(C)OC(=O)NC(Cc1ccc(NC(=O)c2ccnc(Cl)c2Cl)cc1)C(=O)O
• InChI: InChI=1S/C20H21Cl2N3O5/c1-20(2,3)30-19(29)25-14(18(27)28)10-11-4-6-12(7-5-11)24-17(26)13-8-9-23-16(22)15(13)21/h4-9,14H,10H2,1-3H3,(H,24,26)(H,25,29)(H,27,28)
• InChIKey: WANYLQPMJZRSIE-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 117.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.31
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,3-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of 3-[4-[(2,3-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 143106551) is 3-[4-[(2,3-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for 3-[4-[(2,3-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for 3-[4-[(2,3-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(Cc1ccc(NC(=O)c2ccnc(Cl)c2Cl)cc1)C(=O)O.

What is the InChIKey of 3-[4-[(2,3-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is WANYLQPMJZRSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O5/c1-20(2,3)30-19(29)25-14(18(27)28)10-11-4-6-12(7-5-11)24-17(26)13-8-9-23-16(22)15(13)21/h4-9,14H,10H2,1-3H3,(H,24,26)(H,25,29)(H,27,28).

What are the key properties of 3-[4-[(2,3-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

3-[4-[(2,3-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 454.31 g/mol, XLogP of 4.16, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2,3-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 143106551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).