(3S)-4-(2-ethyl-8-methoxyquinolin-5-yl)-3-methyl-4-oxobutanoic acid

C17H19NO4 — CID 71567292

IUPAC(3S)-4-(2-ethyl-8-methoxyquinolin-5-yl)-3-methyl-4-oxobutanoic acid
SMILESCCc1ccc2c(C(=O)[C@@H](C)CC(=O)O)ccc(OC)c2n1
InChIInChI=1S/C17H19NO4/c1-4-11-5-6-12-13(17(21)10(2)9-15(19)20)7-8-14(22-3)16(12)18-11/h5-8,10H,4,9H2,1-3H3,(H,19,20)/t10-/m0/s1
InChIKeyBPLXXFYULLAWGL-JTQLQIEISA-N
MW301.34 g/mol
LogP3.10
Rot. Bonds6

About (3S)-4-(2-ethyl-8-methoxyquinolin-5-yl)-3-methyl-4-oxobutanoic acid

(3S)-4-(2-ethyl-8-methoxyquinolin-5-yl)-3-methyl-4-oxobutanoic acid (PubChem CID 71567292) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is (3S)-4-(2-ethyl-8-methoxyquinolin-5-yl)-3-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-(2-ethyl-8-methoxyquinolin-5-yl)-3-methyl-4-oxobutanoic acid
PubChem CID71567292
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name(3S)-4-(2-ethyl-8-methoxyquinolin-5-yl)-3-methyl-4-oxobutanoic acid
SMILESCCc1ccc2c(C(=O)[C@@H](C)CC(=O)O)ccc(OC)c2n1
InChIInChI=1S/C17H19NO4/c1-4-11-5-6-12-13(17(21)10(2)9-15(19)20)7-8-14(22-3)16(12)18-11/h5-8,10H,4,9H2,1-3H3,(H,19,20)/t10-/m0/s1
InChIKeyBPLXXFYULLAWGL-JTQLQIEISA-N
XLogP3.10
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4,5-dimethoxy-2-methylphenyl)-3-methyl-4-oxobutanoic acid
CID 116918300
1-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-2-methylpropan-1-one
CID 70886528
2,9-diethyl-4,7-dimethoxy-1,10-phenanthroline
CID 102487676
(5,8-dimethoxyquinolin-2-yl)methanamine
CID 82241956
1-(8-methoxy-2-methylquinolin-5-yl)ethanone
CID 82576162
3-[(2,3,4-trimethoxybenzoyl)amino]butanoic acid
CID 43410447
methyl 3-(5,8-dimethoxyquinolin-2-yl)propanoate
CID 82248195
8-methoxy-2-pentan-3-ylquinoline-4-carboxylic acid
CID 5079636
1-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]propan-1-one
CID 59336016
3-methyl-4-oxo-4-phenylbutanoic acid
CID 12559087
(3S)-3-methyl-4-oxo-4-phenylbutanoic acid
CID 51900528
methyl 3-(8-methoxyquinolin-5-yl)-2-methyl-3-oxopropanoate
CID 59335917

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(2-ethyl-8-methoxyquinolin-5-yl)-3-methyl-4-oxobutanoic acid?
The IUPAC name of (3S)-4-(2-ethyl-8-methoxyquinolin-5-yl)-3-methyl-4-oxobutanoic acid (CID 71567292) is (3S)-4-(2-ethyl-8-methoxyquinolin-5-yl)-3-methyl-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-(2-ethyl-8-methoxyquinolin-5-yl)-3-methyl-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-(2-ethyl-8-methoxyquinolin-5-yl)-3-methyl-4-oxobutanoic acid is CCc1ccc2c(C(=O)[C@@H](C)CC(=O)O)ccc(OC)c2n1.
What is the InChIKey of (3S)-4-(2-ethyl-8-methoxyquinolin-5-yl)-3-methyl-4-oxobutanoic acid?
The InChIKey is BPLXXFYULLAWGL-JTQLQIEISA-N. The full InChI is InChI=1S/C17H19NO4/c1-4-11-5-6-12-13(17(21)10(2)9-15(19)20)7-8-14(22-3)16(12)18-11/h5-8,10H,4,9H2,1-3H3,(H,19,20)/t10-/m0/s1.
What are the key properties of (3S)-4-(2-ethyl-8-methoxyquinolin-5-yl)-3-methyl-4-oxobutanoic acid?
(3S)-4-(2-ethyl-8-methoxyquinolin-5-yl)-3-methyl-4-oxobutanoic acid has a molecular weight of 301.34 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(2-ethyl-8-methoxyquinolin-5-yl)-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 71567292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).