(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[(2S)-1-methylsulfonylpiperidine-2-carbonyl]amino]propanoic acid

C25H25Cl2N3O5S — CID 24755561

IUPAC(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[(2S)-1-methylsulfonylpiperidine-2-carbonyl]amino]propanoic acid
SMILESCS(=O)(=O)N1CCCC[C@H]1C(=O)N[C@@H](Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)C(=O)O
InChIInChI=1S/C25H25Cl2N3O5S/c1-36(34,35)30-12-3-2-7-22(30)24(31)29-21(25(32)33)14-15-8-10-19-16(13-15)9-11-20(28-19)23-17(26)5-4-6-18(23)27/h4-6,8-11,13,21-22H,2-3,7,12,14H2,1H3,(H,29,31)(H,32,33)/t21-,22-/m0/s1
InChIKeyITYAUIOZSQYJNF-VXKWHMMOSA-N
MW550.46 g/mol
LogP4.13
Rot. Bonds7

About (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[(2S)-1-methylsulfonylpiperidine-2-carbonyl]amino]propanoic acid

(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[(2S)-1-methylsulfonylpiperidine-2-carbonyl]amino]propanoic acid (PubChem CID 24755561) has the molecular formula C25H25Cl2N3O5S and a molecular weight of 550.46 g/mol. Its IUPAC name is (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[(2S)-1-methylsulfonylpiperidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[(2S)-1-methylsulfonylpiperidine-2-carbonyl]amino]propanoic acid
PubChem CID24755561
Molecular FormulaC25H25Cl2N3O5S
Molecular Weight550.46 g/mol
Exact Mass549.09
IUPAC Name(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[(2S)-1-methylsulfonylpiperidine-2-carbonyl]amino]propanoic acid
SMILESCS(=O)(=O)N1CCCC[C@H]1C(=O)N[C@@H](Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)C(=O)O
InChIInChI=1S/C25H25Cl2N3O5S/c1-36(34,35)30-12-3-2-7-22(30)24(31)29-21(25(32)33)14-15-8-10-19-16(13-15)9-11-20(28-19)23-17(26)5-4-6-18(23)27/h4-6,8-11,13,21-22H,2-3,7,12,14H2,1H3,(H,29,31)(H,32,33)/t21-,22-/m0/s1
InChIKeyITYAUIOZSQYJNF-VXKWHMMOSA-N
XLogP4.13
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.46
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylic acid
CID 68592571
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid;sulfane
CID 161039986
(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(2-piperidin-1-ylbenzoyl)amino]propanoic acid
CID 69118704
2-[[(2S)-1-methylsulfonylpyrrolidine-2-carbonyl]amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid
CID 59074077
(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[4-[[(1,1-dihydroxythiolan-3-yl)amino]methyl]benzoyl]amino]propanoic acid
CID 69118727
methyl (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoate
CID 11999284
tert-butyl 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate
CID 68593670
(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
CID 20793889
2-[4-[(2S)-2-carboxy-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]ethyl]phenyl]benzoic acid
CID 20687428
3-[2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoyl]oxy-2,2-dimethylbutanoic acid
CID 69130947
3-[4-[[4-(3-fluorophenyl)benzoyl]amino]phenyl]-2-[(1-methylsulfonylpyrrolidine-2-carbonyl)amino]propanoic acid
CID 59074084
2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3-[2-(2,6-dimethylphenyl)quinolin-6-yl]propanoic acid
CID 69119086

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[(2S)-1-methylsulfonylpiperidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[(2S)-1-methylsulfonylpiperidine-2-carbonyl]amino]propanoic acid (CID 24755561) is (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[(2S)-1-methylsulfonylpiperidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[(2S)-1-methylsulfonylpiperidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[(2S)-1-methylsulfonylpiperidine-2-carbonyl]amino]propanoic acid is CS(=O)(=O)N1CCCC[C@H]1C(=O)N[C@@H](Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)C(=O)O.
What is the InChIKey of (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[(2S)-1-methylsulfonylpiperidine-2-carbonyl]amino]propanoic acid?
The InChIKey is ITYAUIOZSQYJNF-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H25Cl2N3O5S/c1-36(34,35)30-12-3-2-7-22(30)24(31)29-21(25(32)33)14-15-8-10-19-16(13-15)9-11-20(28-19)23-17(26)5-4-6-18(23)27/h4-6,8-11,13,21-22H,2-3,7,12,14H2,1H3,(H,29,31)(H,32,33)/t21-,22-/m0/s1.
What are the key properties of (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[(2S)-1-methylsulfonylpiperidine-2-carbonyl]amino]propanoic acid?
(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[(2S)-1-methylsulfonylpiperidine-2-carbonyl]amino]propanoic acid has a molecular weight of 550.46 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[(2S)-1-methylsulfonylpiperidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 24755561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).