methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4-fluoro-2-methoxy-5-methylphenyl)quinolin-8-yl]propanoate

C28H23Cl2FN2O4 — CID 159058974

IUPACmethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4-fluoro-2-methoxy-5-methylphenyl)quinolin-8-yl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2cc(C)c(F)cc2OC)c2cccnc12)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C28H23Cl2FN2O4/c1-15-12-19(24(36-2)14-22(15)31)17-10-9-16(26-18(17)6-5-11-32-26)13-23(28(35)37-3)33-27(34)25-20(29)7-4-8-21(25)30/h4-12,14,23H,13H2,1-3H3,(H,33,34)/t23-/m0/s1
InChIKeyZGNYXOBXVWWHNZ-QHCPKHFHSA-N
MW541.41 g/mol
LogP6.18
Rot. Bonds7

About methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4-fluoro-2-methoxy-5-methylphenyl)quinolin-8-yl]propanoate

methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4-fluoro-2-methoxy-5-methylphenyl)quinolin-8-yl]propanoate (PubChem CID 159058974) has the molecular formula C28H23Cl2FN2O4 and a molecular weight of 541.41 g/mol. Its IUPAC name is methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4-fluoro-2-methoxy-5-methylphenyl)quinolin-8-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4-fluoro-2-methoxy-5-methylphenyl)quinolin-8-yl]propanoate
PubChem CID159058974
Molecular FormulaC28H23Cl2FN2O4
Molecular Weight541.41 g/mol
Exact Mass540.10
IUPAC Namemethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4-fluoro-2-methoxy-5-methylphenyl)quinolin-8-yl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2cc(C)c(F)cc2OC)c2cccnc12)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C28H23Cl2FN2O4/c1-15-12-19(24(36-2)14-22(15)31)17-10-9-16(26-18(17)6-5-11-32-26)13-23(28(35)37-3)33-27(34)25-20(29)7-4-8-21(25)30/h4-12,14,23H,13H2,1-3H3,(H,33,34)/t23-/m0/s1
InChIKeyZGNYXOBXVWWHNZ-QHCPKHFHSA-N
XLogP6.18
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.41
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoic acid
CID 146585060
methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)quinolin-8-yl]propanoate
CID 159563301
bis(methyl (2S)-3-[5-(2-chloro-4-fluoro-6-methoxyphenyl)quinolin-8-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate);methyl (2S)-3-[5-(5-chloro-4-fluoro-2-methoxyphenyl)quinolin-8-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-3-[5-[3-chloro-4-(trifluoromethyl)-2-pyridinyl]quinolin-8-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-[4,5-difluoro-2-(trideuteriomethoxy)phenyl]quinolin-8-yl]propanoate;methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4-fluoro-2-methoxy-5-methylphenyl)quinolin-8-yl]propanoate;bis(methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]quinolin-8-yl]propanoate)
CID 159058970
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(3-fluoro-2-methoxyphenyl)quinolin-8-yl]propanoic acid
CID 146584666
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4,5-difluoro-2-methoxyphenyl)-4-methylquinolin-8-yl]propanoic acid
CID 161123286
2-[(2,6-difluorobenzoyl)amino]-3-[5-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]quinolin-8-yl]propanoic acid
CID 146584593
methyl (2S)-3-[8-[4-(2-cyclopropylethynyl)-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 159548022
methyl (2S)-3-[8-(2-chloro-4-isocyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-(phenylcarbamoyl)benzoyl]amino]propanoate
CID 153494012
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2-oxoquinolin-3-yl)naphthalen-1-yl]propanoate
CID 146630348
(2S)-3-[8-[2-chloro-6-(difluoromethoxy)-4-fluorophenyl]quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid
CID 146615238
methyl 2-[(2-chloro-6-fluorobenzoyl)amino]-3-phenylpropanoate
CID 110493573
(2S)-3-[5-(2,6-dichloro-4-fluorophenyl)quinolin-8-yl]-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]propanoic acid
CID 146584537

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4-fluoro-2-methoxy-5-methylphenyl)quinolin-8-yl]propanoate?
The IUPAC name of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4-fluoro-2-methoxy-5-methylphenyl)quinolin-8-yl]propanoate (CID 159058974) is methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4-fluoro-2-methoxy-5-methylphenyl)quinolin-8-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4-fluoro-2-methoxy-5-methylphenyl)quinolin-8-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4-fluoro-2-methoxy-5-methylphenyl)quinolin-8-yl]propanoate is COC(=O)[C@H](Cc1ccc(-c2cc(C)c(F)cc2OC)c2cccnc12)NC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4-fluoro-2-methoxy-5-methylphenyl)quinolin-8-yl]propanoate?
The InChIKey is ZGNYXOBXVWWHNZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H23Cl2FN2O4/c1-15-12-19(24(36-2)14-22(15)31)17-10-9-16(26-18(17)6-5-11-32-26)13-23(28(35)37-3)33-27(34)25-20(29)7-4-8-21(25)30/h4-12,14,23H,13H2,1-3H3,(H,33,34)/t23-/m0/s1.
What are the key properties of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4-fluoro-2-methoxy-5-methylphenyl)quinolin-8-yl]propanoate?
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4-fluoro-2-methoxy-5-methylphenyl)quinolin-8-yl]propanoate has a molecular weight of 541.41 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[5-(4-fluoro-2-methoxy-5-methylphenyl)quinolin-8-yl]propanoate is sourced from PubChem (CID 159058974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).