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

C30H27ClF2N2O6 — CID 146584847

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

(2S)-3-[4-chloro-5-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid (PubChem CID 146584847) has the molecular formula C30H27ClF2N2O6 and a molecular weight of 585.00 g/mol. Its IUPAC name is (2S)-3-[4-chloro-5-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-chloro-5-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid
• PubChem CID: 146584847
• Molecular Formula: C30H27ClF2N2O6
• Molecular Weight: 585.00 g/mol
• Exact Mass: 584.15
• IUPAC Name: (2S)-3-[4-chloro-5-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid
• SMILES: CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)c3nccc(Cl)c23)c(OC)c1
• InChI: InChI=1S/C30H27ClF2N2O6/c1-4-41-15-16-12-23(39-2)26(24(13-16)40-3)18-9-8-17(28-25(18)19(31)10-11-34-28)14-22(30(37)38)35-29(36)27-20(32)6-5-7-21(27)33/h5-13,22H,4,14-15H2,1-3H3,(H,35,36)(H,37,38)/t22-/m0/s1
• InChIKey: OFAZZSHNEGQQMV-QFIPXVFZSA-N
• XLogP: 5.81
• 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	585.00
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-3-[4-chloro-5-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid (CID 146584847) is (2S)-3-[4-chloro-5-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid.

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

The canonical SMILES for (2S)-3-[4-chloro-5-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid is CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)c3nccc(Cl)c23)c(OC)c1.

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

The InChIKey is OFAZZSHNEGQQMV-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H27ClF2N2O6/c1-4-41-15-16-12-23(39-2)26(24(13-16)40-3)18-9-8-17(28-25(18)19(31)10-11-34-28)14-22(30(37)38)35-29(36)27-20(32)6-5-7-21(27)33/h5-13,22H,4,14-15H2,1-3H3,(H,35,36)(H,37,38)/t22-/m0/s1.

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

(2S)-3-[4-chloro-5-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid has a molecular weight of 585.00 g/mol, XLogP of 5.81, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-chloro-5-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-8-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 146584847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).