(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-(2-methoxyethoxy)-1,3-benzodioxol-4-yl]phenyl]propanoic acid

C26H23Cl2NO7 — CID 54317742

About (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-(2-methoxyethoxy)-1,3-benzodioxol-4-yl]phenyl]propanoic acid

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-(2-methoxyethoxy)-1,3-benzodioxol-4-yl]phenyl]propanoic acid (PubChem CID 54317742) has the molecular formula C26H23Cl2NO7 and a molecular weight of 532.38 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-(2-methoxyethoxy)-1,3-benzodioxol-4-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-(2-methoxyethoxy)-1,3-benzodioxol-4-yl]phenyl]propanoic acid
• PubChem CID: 54317742
• Molecular Formula: C26H23Cl2NO7
• Molecular Weight: 532.38 g/mol
• Exact Mass: 531.09
• IUPAC Name: (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-(2-methoxyethoxy)-1,3-benzodioxol-4-yl]phenyl]propanoic acid
• SMILES: COCCOc1ccc2c(c1-c1ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc1)OCO2
• InChI: InChI=1S/C26H23Cl2NO7/c1-33-11-12-34-20-9-10-21-24(36-14-35-21)22(20)16-7-5-15(6-8-16)13-19(26(31)32)29-25(30)23-17(27)3-2-4-18(23)28/h2-10,19H,11-14H2,1H3,(H,29,30)(H,31,32)/t19-/m0/s1
• InChIKey: SPKXVCJCIFSIMZ-IBGZPJMESA-N
• XLogP: 4.84
• TPSA: 103.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.38
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[4-[5-(2-methoxyethoxy)-1,3-benzodioxol-4-yl]phenyl]propanoic acid?

The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-(2-methoxyethoxy)-1,3-benzodioxol-4-yl]phenyl]propanoic acid (CID 54317742) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-(2-methoxyethoxy)-1,3-benzodioxol-4-yl]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-(2-methoxyethoxy)-1,3-benzodioxol-4-yl]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-(2-methoxyethoxy)-1,3-benzodioxol-4-yl]phenyl]propanoic acid is COCCOc1ccc2c(c1-c1ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc1)OCO2.

What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-(2-methoxyethoxy)-1,3-benzodioxol-4-yl]phenyl]propanoic acid?

The InChIKey is SPKXVCJCIFSIMZ-IBGZPJMESA-N. The full InChI is InChI=1S/C26H23Cl2NO7/c1-33-11-12-34-20-9-10-21-24(36-14-35-21)22(20)16-7-5-15(6-8-16)13-19(26(31)32)29-25(30)23-17(27)3-2-4-18(23)28/h2-10,19H,11-14H2,1H3,(H,29,30)(H,31,32)/t19-/m0/s1.

What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-(2-methoxyethoxy)-1,3-benzodioxol-4-yl]phenyl]propanoic acid?

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-(2-methoxyethoxy)-1,3-benzodioxol-4-yl]phenyl]propanoic acid has a molecular weight of 532.38 g/mol, XLogP of 4.84, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-(2-methoxyethoxy)-1,3-benzodioxol-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 54317742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).