(2S)-3-[8-(2-chloro-4-methylphenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoyl]amino]propanoic acid

C31H28ClF2N3O4 — CID 163690761

IUPAC(2S)-3-[8-(2-chloro-4-methylphenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoyl]amino]propanoic acid
SMILESCc1ccc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCO[C@@H](C)C4)cc3F)C(=O)O)c3cccnc23)c(Cl)c1
InChIInChI=1S/C31H28ClF2N3O4/c1-17-5-7-22(24(32)12-17)23-8-6-19(21-4-3-9-35-29(21)23)13-27(31(39)40)36-30(38)28-25(33)14-20(15-26(28)34)37-10-11-41-18(2)16-37/h3-9,12,14-15,18,27H,10-11,13,16H2,1-2H3,(H,36,38)(H,39,40)/t18-,27-/m0/s1
InChIKeyJSTZZILLVBGHDS-MYUZEXMDSA-N
MW580.03 g/mol
LogP5.79
Rot. Bonds7

About (2S)-3-[8-(2-chloro-4-methylphenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoyl]amino]propanoic acid

(2S)-3-[8-(2-chloro-4-methylphenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoyl]amino]propanoic acid (PubChem CID 163690761) has the molecular formula C31H28ClF2N3O4 and a molecular weight of 580.03 g/mol. Its IUPAC name is (2S)-3-[8-(2-chloro-4-methylphenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[8-(2-chloro-4-methylphenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoyl]amino]propanoic acid
PubChem CID163690761
Molecular FormulaC31H28ClF2N3O4
Molecular Weight580.03 g/mol
Exact Mass579.17
IUPAC Name(2S)-3-[8-(2-chloro-4-methylphenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoyl]amino]propanoic acid
SMILESCc1ccc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCO[C@@H](C)C4)cc3F)C(=O)O)c3cccnc23)c(Cl)c1
InChIInChI=1S/C31H28ClF2N3O4/c1-17-5-7-22(24(32)12-17)23-8-6-19(21-4-3-9-35-29(21)23)13-27(31(39)40)36-30(38)28-25(33)14-20(15-26(28)34)37-10-11-41-18(2)16-37/h3-9,12,14-15,18,27H,10-11,13,16H2,1-2H3,(H,36,38)(H,39,40)/t18-,27-/m0/s1
InChIKeyJSTZZILLVBGHDS-MYUZEXMDSA-N
XLogP5.79
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.03
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-3-[8-(2-chloro-4-methylphenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

(2S)-3-[8-(2-chloro-4-methylphenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[2,2,2-trifluoro-1-(oxan-4-yl)ethyl]amino]benzoyl]amino]propanoic acid
CID 163716146
3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2,6-difluorobenzoyl]amino]propanoic acid
CID 146567193
(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(3S)-3-propan-2-ylmorpholin-4-yl]benzoyl]amino]propanoic acid
CID 146615014
(2S)-3-[8-(2-chloro-4-cyanophenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2R)-2-(trifluoromethyl)piperazin-1-yl]benzoyl]amino]propanoic acid
CID 146566845
(2S)-2-[[4-[(2S,5S)-2,5-dimethylmorpholin-4-yl]-2,6-difluorobenzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid
CID 146614499
3-[8-(4-chloro-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
CID 146567232
2-[(2,6-difluorobenzoyl)amino]-3-[8-(5-fluoroquinolin-8-yl)quinolin-5-yl]propanoic acid
CID 146566997
(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(3,5,6-trimethylpyrazin-2-yl)quinolin-5-yl]propanoic acid
CID 146614693
(2S)-3-[5-(2,6-dichloro-4-fluorophenyl)quinolin-8-yl]-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
CID 146584808
3-[5-(2,6-dichloro-4-fluorophenyl)quinolin-8-yl]-2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
CID 146584760
(2S)-2-[[2,6-difluoro-4-[(3S)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(3-methoxy-6-methyl-2-pyridinyl)quinolin-5-yl]propanoic acid
CID 146615314
(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[1,4-dimethyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid
CID 146567276

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[8-(2-chloro-4-methylphenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[8-(2-chloro-4-methylphenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoyl]amino]propanoic acid (CID 163690761) is (2S)-3-[8-(2-chloro-4-methylphenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[8-(2-chloro-4-methylphenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[8-(2-chloro-4-methylphenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoyl]amino]propanoic acid is Cc1ccc(-c2ccc(C[C@H](NC(=O)c3c(F)cc(N4CCO[C@@H](C)C4)cc3F)C(=O)O)c3cccnc23)c(Cl)c1.
What is the InChIKey of (2S)-3-[8-(2-chloro-4-methylphenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoyl]amino]propanoic acid?
The InChIKey is JSTZZILLVBGHDS-MYUZEXMDSA-N. The full InChI is InChI=1S/C31H28ClF2N3O4/c1-17-5-7-22(24(32)12-17)23-8-6-19(21-4-3-9-35-29(21)23)13-27(31(39)40)36-30(38)28-25(33)14-20(15-26(28)34)37-10-11-41-18(2)16-37/h3-9,12,14-15,18,27H,10-11,13,16H2,1-2H3,(H,36,38)(H,39,40)/t18-,27-/m0/s1.
What are the key properties of (2S)-3-[8-(2-chloro-4-methylphenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoyl]amino]propanoic acid?
(2S)-3-[8-(2-chloro-4-methylphenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoyl]amino]propanoic acid has a molecular weight of 580.03 g/mol, XLogP of 5.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[8-(2-chloro-4-methylphenyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[(2S)-2-methylmorpholin-4-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 163690761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).