2-[(4-amino-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid

C30H29F2N3O6 — CID 146567183

About 2-[(4-amino-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid

2-[(4-amino-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid (PubChem CID 146567183) has the molecular formula C30H29F2N3O6 and a molecular weight of 565.57 g/mol. Its IUPAC name is 2-[(4-amino-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-[(4-amino-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid
• PubChem CID: 146567183
• Molecular Formula: C30H29F2N3O6
• Molecular Weight: 565.57 g/mol
• Exact Mass: 565.20
• IUPAC Name: 2-[(4-amino-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid
• SMILES: CCOCc1cc(OC)c(-c2ccc(CC(NC(=O)c3c(F)cc(N)cc3F)C(=O)O)c3cccnc23)c(OC)c1
• InChI: InChI=1S/C30H29F2N3O6/c1-4-41-15-16-10-24(39-2)26(25(11-16)40-3)20-8-7-17(19-6-5-9-34-28(19)20)12-23(30(37)38)35-29(36)27-21(31)13-18(33)14-22(27)32/h5-11,13-14,23H,4,12,15,33H2,1-3H3,(H,35,36)(H,37,38)
• InChIKey: YLAIYRZKCLOBJB-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 133.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.57
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid?

The IUPAC name of 2-[(4-amino-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid (CID 146567183) is 2-[(4-amino-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid.

What is the SMILES notation for 2-[(4-amino-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid?

The canonical SMILES for 2-[(4-amino-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid is CCOCc1cc(OC)c(-c2ccc(CC(NC(=O)c3c(F)cc(N)cc3F)C(=O)O)c3cccnc23)c(OC)c1.

What is the InChIKey of 2-[(4-amino-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid?

The InChIKey is YLAIYRZKCLOBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N3O6/c1-4-41-15-16-10-24(39-2)26(25(11-16)40-3)20-8-7-17(19-6-5-9-34-28(19)20)12-23(30(37)38)35-29(36)27-21(31)13-18(33)14-22(27)32/h5-11,13-14,23H,4,12,15,33H2,1-3H3,(H,35,36)(H,37,38).

What are the key properties of 2-[(4-amino-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid?

2-[(4-amino-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid has a molecular weight of 565.57 g/mol, XLogP of 4.74, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-amino-2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146567183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).