(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[4-[[(1,1-dihydroxythiolan-3-yl)amino]methyl]benzoyl]amino]propanoic acid

C30H29Cl2N3O5S — CID 69118727

IUPAC(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[4-[[(1,1-dihydroxythiolan-3-yl)amino]methyl]benzoyl]amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)C(=O)O)c1ccc(CNC2CCS(O)(O)C2)cc1
InChIInChI=1S/C30H29Cl2N3O5S/c31-23-2-1-3-24(32)28(23)26-11-9-21-14-19(6-10-25(21)34-26)15-27(30(37)38)35-29(36)20-7-4-18(5-8-20)16-33-22-12-13-41(39,40)17-22/h1-11,14,22,27,33,39-40H,12-13,15-17H2,(H,35,36)(H,37,38)/t22?,27-/m0/s1
InChIKeyGERBOMZIKAKFIJ-ZUILJJEPSA-N
MW614.55 g/mol
LogP6.25
Rot. Bonds9

About (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[4-[[(1,1-dihydroxythiolan-3-yl)amino]methyl]benzoyl]amino]propanoic acid

(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[4-[[(1,1-dihydroxythiolan-3-yl)amino]methyl]benzoyl]amino]propanoic acid (PubChem CID 69118727) has the molecular formula C30H29Cl2N3O5S and a molecular weight of 614.55 g/mol. Its IUPAC name is (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[4-[[(1,1-dihydroxythiolan-3-yl)amino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[4-[[(1,1-dihydroxythiolan-3-yl)amino]methyl]benzoyl]amino]propanoic acid
PubChem CID69118727
Molecular FormulaC30H29Cl2N3O5S
Molecular Weight614.55 g/mol
Exact Mass613.12
IUPAC Name(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[4-[[(1,1-dihydroxythiolan-3-yl)amino]methyl]benzoyl]amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)C(=O)O)c1ccc(CNC2CCS(O)(O)C2)cc1
InChIInChI=1S/C30H29Cl2N3O5S/c31-23-2-1-3-24(32)28(23)26-11-9-21-14-19(6-10-25(21)34-26)15-27(30(37)38)35-29(36)20-7-4-18(5-8-20)16-33-22-12-13-41(39,40)17-22/h1-11,14,22,27,33,39-40H,12-13,15-17H2,(H,35,36)(H,37,38)/t22?,27-/m0/s1
InChIKeyGERBOMZIKAKFIJ-ZUILJJEPSA-N
XLogP6.25
TPSA131.78 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.55
LogP ≤ 56.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[(2S)-1-methylsulfonylpiperidine-2-carbonyl]amino]propanoic acid
CID 24755561
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-benzamido-3-naphthalen-2-ylpropanoic acid
CID 18652421
(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(3-oxo-7-oxaspiro[3.5]non-1-en-1-yl)amino]propanoic acid
CID 87722212
2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3-[2-(2,6-dimethylphenyl)quinolin-6-yl]propanoic acid
CID 69119086
3-[2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoyl]oxy-2,2-dimethylbutanoic acid
CID 69130947
(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[2-(2-nitrophenyl)quinolin-6-yl]propanoic acid
CID 11431805
2-[(2,6-dichlorophenyl)methylideneamino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid
CID 150381280
2-benzamido-3-(2,6-dichlorophenyl)propanoic acid
CID 18186664

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[4-[[(1,1-dihydroxythiolan-3-yl)amino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[4-[[(1,1-dihydroxythiolan-3-yl)amino]methyl]benzoyl]amino]propanoic acid (CID 69118727) is (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[4-[[(1,1-dihydroxythiolan-3-yl)amino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[4-[[(1,1-dihydroxythiolan-3-yl)amino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[4-[[(1,1-dihydroxythiolan-3-yl)amino]methyl]benzoyl]amino]propanoic acid is O=C(N[C@@H](Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)C(=O)O)c1ccc(CNC2CCS(O)(O)C2)cc1.
What is the InChIKey of (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[4-[[(1,1-dihydroxythiolan-3-yl)amino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is GERBOMZIKAKFIJ-ZUILJJEPSA-N. The full InChI is InChI=1S/C30H29Cl2N3O5S/c31-23-2-1-3-24(32)28(23)26-11-9-21-14-19(6-10-25(21)34-26)15-27(30(37)38)35-29(36)20-7-4-18(5-8-20)16-33-22-12-13-41(39,40)17-22/h1-11,14,22,27,33,39-40H,12-13,15-17H2,(H,35,36)(H,37,38)/t22?,27-/m0/s1.
What are the key properties of (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[4-[[(1,1-dihydroxythiolan-3-yl)amino]methyl]benzoyl]amino]propanoic acid?
(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[4-[[(1,1-dihydroxythiolan-3-yl)amino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 614.55 g/mol, XLogP of 6.25, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[4-[[(1,1-dihydroxythiolan-3-yl)amino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 69118727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).