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

C31H30F2N2O6 — CID 146566962

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

(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-2-methylquinolin-5-yl]propanoic acid (PubChem CID 146566962) has the molecular formula C31H30F2N2O6 and a molecular weight of 564.59 g/mol. Its IUPAC name is (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-2-methylquinolin-5-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-2-methylquinolin-5-yl]propanoic acid
• PubChem CID: 146566962
• Molecular Formula: C31H30F2N2O6
• Molecular Weight: 564.59 g/mol
• Exact Mass: 564.21
• IUPAC Name: (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-2-methylquinolin-5-yl]propanoic acid
• SMILES: CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)c3ccc(C)nc23)c(OC)c1
• InChI: InChI=1S/C31H30F2N2O6/c1-5-41-16-18-13-25(39-3)27(26(14-18)40-4)21-12-10-19(20-11-9-17(2)34-29(20)21)15-24(31(37)38)35-30(36)28-22(32)7-6-8-23(28)33/h6-14,24H,5,15-16H2,1-4H3,(H,35,36)(H,37,38)/t24-/m0/s1
• InChIKey: DKRBFQWYPQRXBV-DEOSSOPVSA-N
• XLogP: 5.47
• TPSA: 106.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.59
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-2-methylquinolin-5-yl]propanoic acid (CID 146566962) is (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-2-methylquinolin-5-yl]propanoic acid.

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

The canonical SMILES for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-2-methylquinolin-5-yl]propanoic acid is CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)c3ccc(C)nc23)c(OC)c1.

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

The InChIKey is DKRBFQWYPQRXBV-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H30F2N2O6/c1-5-41-16-18-13-25(39-3)27(26(14-18)40-4)21-12-10-19(20-11-9-17(2)34-29(20)21)15-24(31(37)38)35-30(36)28-22(32)7-6-8-23(28)33/h6-14,24H,5,15-16H2,1-4H3,(H,35,36)(H,37,38)/t24-/m0/s1.

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

(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-2-methylquinolin-5-yl]propanoic acid has a molecular weight of 564.59 g/mol, XLogP of 5.47, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]-2-methylquinolin-5-yl]propanoic acid is sourced from PubChem (CID 146566962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).