2-[(2,6-dichlorobenzoyl)amino]-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxymethyl]azetidin-1-yl]propanoic acid

C26H31Cl2N3O4 — CID 161123403

About 2-[(2,6-dichlorobenzoyl)amino]-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxymethyl]azetidin-1-yl]propanoic acid

2-[(2,6-dichlorobenzoyl)amino]-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxymethyl]azetidin-1-yl]propanoic acid (PubChem CID 161123403) has the molecular formula C26H31Cl2N3O4 and a molecular weight of 520.46 g/mol. Its IUPAC name is 2-[(2,6-dichlorobenzoyl)amino]-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxymethyl]azetidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-[(2,6-dichlorobenzoyl)amino]-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxymethyl]azetidin-1-yl]propanoic acid
• PubChem CID: 161123403
• Molecular Formula: C26H31Cl2N3O4
• Molecular Weight: 520.46 g/mol
• Exact Mass: 519.17
• IUPAC Name: 2-[(2,6-dichlorobenzoyl)amino]-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxymethyl]azetidin-1-yl]propanoic acid
• SMILES: O=C(NC(CN1CC(COCCCc2ccc3c(n2)CCCC3)C1)C(=O)O)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C26H31Cl2N3O4/c27-20-7-3-8-21(28)24(20)25(32)30-23(26(33)34)15-31-13-17(14-31)16-35-12-4-6-19-11-10-18-5-1-2-9-22(18)29-19/h3,7-8,10-11,17,23H,1-2,4-6,9,12-16H2,(H,30,32)(H,33,34)
• InChIKey: ULFXVODLRFNQRL-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.46
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorobenzoyl)amino]-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxymethyl]azetidin-1-yl]propanoic acid?

The IUPAC name of 2-[(2,6-dichlorobenzoyl)amino]-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxymethyl]azetidin-1-yl]propanoic acid (CID 161123403) is 2-[(2,6-dichlorobenzoyl)amino]-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxymethyl]azetidin-1-yl]propanoic acid.

What is the SMILES notation for 2-[(2,6-dichlorobenzoyl)amino]-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxymethyl]azetidin-1-yl]propanoic acid?

The canonical SMILES for 2-[(2,6-dichlorobenzoyl)amino]-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxymethyl]azetidin-1-yl]propanoic acid is O=C(NC(CN1CC(COCCCc2ccc3c(n2)CCCC3)C1)C(=O)O)c1c(Cl)cccc1Cl.

What is the InChIKey of 2-[(2,6-dichlorobenzoyl)amino]-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxymethyl]azetidin-1-yl]propanoic acid?

The InChIKey is ULFXVODLRFNQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2N3O4/c27-20-7-3-8-21(28)24(20)25(32)30-23(26(33)34)15-31-13-17(14-31)16-35-12-4-6-19-11-10-18-5-1-2-9-22(18)29-19/h3,7-8,10-11,17,23H,1-2,4-6,9,12-16H2,(H,30,32)(H,33,34).

What are the key properties of 2-[(2,6-dichlorobenzoyl)amino]-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxymethyl]azetidin-1-yl]propanoic acid?

2-[(2,6-dichlorobenzoyl)amino]-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxymethyl]azetidin-1-yl]propanoic acid has a molecular weight of 520.46 g/mol, XLogP of 4.03, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,6-dichlorobenzoyl)amino]-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxymethyl]azetidin-1-yl]propanoic acid is sourced from PubChem (CID 161123403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).