4-[[methyl-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoyl]amino]methyl]benzoic acid

C21H22N2O4 — CID 119226114

IUPAC4-[[methyl-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoyl]amino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)C(=O)CCN1C(=O)CCc2ccccc21
InChIInChI=1S/C21H22N2O4/c1-22(14-15-6-8-17(9-7-15)21(26)27)19(24)12-13-23-18-5-3-2-4-16(18)10-11-20(23)25/h2-9H,10-14H2,1H3,(H,26,27)
InChIKeyBCWJYQRQLCVOPS-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.71
Rot. Bonds6

About 4-[[methyl-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoyl]amino]methyl]benzoic acid

4-[[methyl-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoyl]amino]methyl]benzoic acid (PubChem CID 119226114) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 4-[[methyl-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[methyl-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoyl]amino]methyl]benzoic acid
PubChem CID119226114
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name4-[[methyl-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoyl]amino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)C(=O)CCN1C(=O)CCc2ccccc21
InChIInChI=1S/C21H22N2O4/c1-22(14-15-6-8-17(9-7-15)21(26)27)19(24)12-13-23-18-5-3-2-4-16(18)10-11-20(23)25/h2-9H,10-14H2,1H3,(H,26,27)
InChIKeyBCWJYQRQLCVOPS-UHFFFAOYSA-N
XLogP2.71
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[methyl-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

methyl 3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoate
CID 28940061
N-[(4-bromophenyl)methyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 9159322
N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 27861366
1-(4-hydroxybutyl)-3,4-dihydroquinolin-2-one
CID 43509835
(2S)-2-[methyl-[4-(2-oxo-3,4-dihydroquinolin-1-yl)butanoyl]amino]propanoic acid
CID 125419117
N-benzyl-3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-methylpropanamide
CID 110342828
2-methyl-2-[methyl-[2-(2-oxo-3,4-dihydroquinolin-1-yl)acetyl]amino]propanoic acid
CID 119200753
3-(2-oxo-3,4-dihydroquinolin-1-yl)propanethioamide
CID 24704433
4-[[methyl-[3-(2-methylphenyl)propanoyl]amino]methyl]benzoic acid
CID 119225951
4-[[[5-(dimethylamino)-5-oxopentanoyl]-methylamino]methyl]benzoic acid
CID 119226099
1-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoyl]piperidine-4-carboxylic acid
CID 119166747
3-[4-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoylamino]phenyl]propanoic acid
CID 119252572

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[methyl-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoyl]amino]methyl]benzoic acid (CID 119226114) is 4-[[methyl-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[methyl-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[methyl-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoyl]amino]methyl]benzoic acid is CN(Cc1ccc(C(=O)O)cc1)C(=O)CCN1C(=O)CCc2ccccc21.
What is the InChIKey of 4-[[methyl-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoyl]amino]methyl]benzoic acid?
The InChIKey is BCWJYQRQLCVOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-22(14-15-6-8-17(9-7-15)21(26)27)19(24)12-13-23-18-5-3-2-4-16(18)10-11-20(23)25/h2-9H,10-14H2,1H3,(H,26,27).
What are the key properties of 4-[[methyl-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoyl]amino]methyl]benzoic acid?
4-[[methyl-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoyl]amino]methyl]benzoic acid has a molecular weight of 366.42 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-[3-(2-oxo-3,4-dihydroquinolin-1-yl)propanoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 119226114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).