3-[[3-[(1-methyl-2-oxo-3,4-dihydroquinoline-6-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid

C21H22N2O4S — CID 120526366

IUPAC3-[[3-[(1-methyl-2-oxo-3,4-dihydroquinoline-6-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid
SMILESCN1C(=O)CCc2cc(C(=O)Nc3cccc(CSCCC(=O)O)c3)ccc21
InChIInChI=1S/C21H22N2O4S/c1-23-18-7-5-16(12-15(18)6-8-19(23)24)21(27)22-17-4-2-3-14(11-17)13-28-10-9-20(25)26/h2-5,7,11-12H,6,8-10,13H2,1H3,(H,22,27)(H,25,26)
InChIKeyQPWUSNWNYNXOAW-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.56
Rot. Bonds7

About 3-[[3-[(1-methyl-2-oxo-3,4-dihydroquinoline-6-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid

3-[[3-[(1-methyl-2-oxo-3,4-dihydroquinoline-6-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid (PubChem CID 120526366) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is 3-[[3-[(1-methyl-2-oxo-3,4-dihydroquinoline-6-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[3-[(1-methyl-2-oxo-3,4-dihydroquinoline-6-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid
PubChem CID120526366
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name3-[[3-[(1-methyl-2-oxo-3,4-dihydroquinoline-6-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid
SMILESCN1C(=O)CCc2cc(C(=O)Nc3cccc(CSCCC(=O)O)c3)ccc21
InChIInChI=1S/C21H22N2O4S/c1-23-18-7-5-16(12-15(18)6-8-19(23)24)21(27)22-17-4-2-3-14(11-17)13-28-10-9-20(25)26/h2-5,7,11-12H,6,8-10,13H2,1H3,(H,22,27)(H,25,26)
InChIKeyQPWUSNWNYNXOAW-UHFFFAOYSA-N
XLogP3.56
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[3-[(4-ethoxybenzoyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119241007
2-methyl-2-[4-[(1-methyl-2-oxo-3,4-dihydroquinoline-6-carbonyl)amino]phenyl]propanoic acid
CID 120528737
3-[[3-(2,3-dihydro-1H-indene-4-carbonylamino)phenyl]methylsulfanyl]propanoic acid
CID 120687609
5-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5-oxopentanoic acid
CID 63095218
3-fluoro-N-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)benzamide
CID 18571247
4-[(1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl)carbamoyl]benzoic acid
CID 19760245
4-tert-butyl-N-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)benzamide
CID 18571261
3-[[3-[[2-(2-oxoazocan-1-yl)acetyl]amino]phenyl]methylsulfanyl]propanoic acid
CID 119241089
3-[[3-[(5-cyclopropyl-1-methylpyrazole-4-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 120526348
3-[[3-(butanoylamino)phenyl]methylsulfanyl]propanoic acid
CID 119241067
3-[[3-[(3-ethylthiophene-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119241251
N-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)furan-2-carboxamide
CID 18571249

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(1-methyl-2-oxo-3,4-dihydroquinoline-6-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid?
The IUPAC name of 3-[[3-[(1-methyl-2-oxo-3,4-dihydroquinoline-6-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid (CID 120526366) is 3-[[3-[(1-methyl-2-oxo-3,4-dihydroquinoline-6-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[[3-[(1-methyl-2-oxo-3,4-dihydroquinoline-6-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[[3-[(1-methyl-2-oxo-3,4-dihydroquinoline-6-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid is CN1C(=O)CCc2cc(C(=O)Nc3cccc(CSCCC(=O)O)c3)ccc21.
What is the InChIKey of 3-[[3-[(1-methyl-2-oxo-3,4-dihydroquinoline-6-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid?
The InChIKey is QPWUSNWNYNXOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-23-18-7-5-16(12-15(18)6-8-19(23)24)21(27)22-17-4-2-3-14(11-17)13-28-10-9-20(25)26/h2-5,7,11-12H,6,8-10,13H2,1H3,(H,22,27)(H,25,26).
What are the key properties of 3-[[3-[(1-methyl-2-oxo-3,4-dihydroquinoline-6-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid?
3-[[3-[(1-methyl-2-oxo-3,4-dihydroquinoline-6-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid has a molecular weight of 398.48 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(1-methyl-2-oxo-3,4-dihydroquinoline-6-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 120526366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).