(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxymethyl]cyclobutyl]propanoic acid

C26H31Cl2N3O4 — CID 153467938

About (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxymethyl]cyclobutyl]propanoic acid

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxymethyl]cyclobutyl]propanoic acid (PubChem CID 153467938) has the molecular formula C26H31Cl2N3O4 and a molecular weight of 520.46 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxymethyl]cyclobutyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxymethyl]cyclobutyl]propanoic acid
• PubChem CID: 153467938
• Molecular Formula: C26H31Cl2N3O4
• Molecular Weight: 520.46 g/mol
• Exact Mass: 519.17
• IUPAC Name: (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxymethyl]cyclobutyl]propanoic acid
• SMILES: O=C(N[C@@H](CC1CC(COCCCc2ccc3c(n2)NCCC3)C1)C(=O)O)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C26H31Cl2N3O4/c27-20-6-1-7-21(28)23(20)25(32)31-22(26(33)34)14-16-12-17(13-16)15-35-11-3-5-19-9-8-18-4-2-10-29-24(18)30-19/h1,6-9,16-17,22H,2-5,10-15H2,(H,29,30)(H,31,32)(H,33,34)/t16?,17?,22-/m0/s1
• InChIKey: WIKFTYBYUGJRNN-XWTGJVNOSA-N
• XLogP: 5.00
• TPSA: 100.55 Ų
• H-Bond Donors: 3
• 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	5.00
H-Bond Donors ≤ 5	3
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 (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxymethyl]cyclobutyl]propanoic acid?

The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxymethyl]cyclobutyl]propanoic acid (CID 153467938) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxymethyl]cyclobutyl]propanoic acid.

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

The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxymethyl]cyclobutyl]propanoic acid is O=C(N[C@@H](CC1CC(COCCCc2ccc3c(n2)NCCC3)C1)C(=O)O)c1c(Cl)cccc1Cl.

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

The InChIKey is WIKFTYBYUGJRNN-XWTGJVNOSA-N. The full InChI is InChI=1S/C26H31Cl2N3O4/c27-20-6-1-7-21(28)23(20)25(32)31-22(26(33)34)14-16-12-17(13-16)15-35-11-3-5-19-9-8-18-4-2-10-29-24(18)30-19/h1,6-9,16-17,22H,2-5,10-15H2,(H,29,30)(H,31,32)(H,33,34)/t16?,17?,22-/m0/s1.

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

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxymethyl]cyclobutyl]propanoic acid has a molecular weight of 520.46 g/mol, XLogP of 5.00, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propoxymethyl]cyclobutyl]propanoic acid is sourced from PubChem (CID 153467938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).