(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)-4-methylquinolin-8-yl]propanoic acid

C27H20Cl2F2N2O4 — CID 146584778

IUPAC(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)-4-methylquinolin-8-yl]propanoic acid
SMILESCOc1cc(F)c(F)cc1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)c2nccc(C)c12
InChIInChI=1S/C27H20Cl2F2N2O4/c1-13-8-9-32-25-14(6-7-15(23(13)25)16-11-19(30)20(31)12-22(16)37-2)10-21(27(35)36)33-26(34)24-17(28)4-3-5-18(24)29/h3-9,11-12,21H,10H2,1-2H3,(H,33,34)(H,35,36)/t21-/m0/s1
InChIKeyUFMYGQZHHQOVED-NRFANRHFSA-N
MW545.37 g/mol
LogP6.23
Rot. Bonds7

About (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)-4-methylquinolin-8-yl]propanoic acid

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)-4-methylquinolin-8-yl]propanoic acid (PubChem CID 146584778) has the molecular formula C27H20Cl2F2N2O4 and a molecular weight of 545.37 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)-4-methylquinolin-8-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)-4-methylquinolin-8-yl]propanoic acid
PubChem CID146584778
Molecular FormulaC27H20Cl2F2N2O4
Molecular Weight545.37 g/mol
Exact Mass544.08
IUPAC Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)-4-methylquinolin-8-yl]propanoic acid
SMILESCOc1cc(F)c(F)cc1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)c2nccc(C)c12
InChIInChI=1S/C27H20Cl2F2N2O4/c1-13-8-9-32-25-14(6-7-15(23(13)25)16-11-19(30)20(31)12-22(16)37-2)10-21(27(35)36)33-26(34)24-17(28)4-3-5-18(24)29/h3-9,11-12,21H,10H2,1-2H3,(H,33,34)(H,35,36)/t21-/m0/s1
InChIKeyUFMYGQZHHQOVED-NRFANRHFSA-N
XLogP6.23
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.37
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)-4-methylquinolin-8-yl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)-4-methylquinolin-8-yl]propanoic acid (CID 146584778) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)-4-methylquinolin-8-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)-4-methylquinolin-8-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)-4-methylquinolin-8-yl]propanoic acid is COc1cc(F)c(F)cc1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)c2nccc(C)c12.
What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)-4-methylquinolin-8-yl]propanoic acid?
The InChIKey is UFMYGQZHHQOVED-NRFANRHFSA-N. The full InChI is InChI=1S/C27H20Cl2F2N2O4/c1-13-8-9-32-25-14(6-7-15(23(13)25)16-11-19(30)20(31)12-22(16)37-2)10-21(27(35)36)33-26(34)24-17(28)4-3-5-18(24)29/h3-9,11-12,21H,10H2,1-2H3,(H,33,34)(H,35,36)/t21-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)-4-methylquinolin-8-yl]propanoic acid?
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)-4-methylquinolin-8-yl]propanoic acid has a molecular weight of 545.37 g/mol, XLogP of 6.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)-4-methylquinolin-8-yl]propanoic acid is sourced from PubChem (CID 146584778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).