4-amino-2-(3,4-dihydro-2H-quinoline-1-carbonylamino)-4-oxobutanoic acid

C14H17N3O4 — CID 61184722

IUPAC4-amino-2-(3,4-dihydro-2H-quinoline-1-carbonylamino)-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)N1CCCc2ccccc21)C(=O)O
InChIInChI=1S/C14H17N3O4/c15-12(18)8-10(13(19)20)16-14(21)17-7-3-5-9-4-1-2-6-11(9)17/h1-2,4,6,10H,3,5,7-8H2,(H2,15,18)(H,16,21)(H,19,20)
InChIKeyZCYBVXYXWYONPB-UHFFFAOYSA-N
MW291.31 g/mol
LogP0.48
Rot. Bonds4

About 4-amino-2-(3,4-dihydro-2H-quinoline-1-carbonylamino)-4-oxobutanoic acid

4-amino-2-(3,4-dihydro-2H-quinoline-1-carbonylamino)-4-oxobutanoic acid (PubChem CID 61184722) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 4-amino-2-(3,4-dihydro-2H-quinoline-1-carbonylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-(3,4-dihydro-2H-quinoline-1-carbonylamino)-4-oxobutanoic acid
PubChem CID61184722
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name4-amino-2-(3,4-dihydro-2H-quinoline-1-carbonylamino)-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)N1CCCc2ccccc21)C(=O)O
InChIInChI=1S/C14H17N3O4/c15-12(18)8-10(13(19)20)16-14(21)17-7-3-5-9-4-1-2-6-11(9)17/h1-2,4,6,10H,3,5,7-8H2,(H2,15,18)(H,16,21)(H,19,20)
InChIKeyZCYBVXYXWYONPB-UHFFFAOYSA-N
XLogP0.48
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dihydro-2H-quinoline-1-carbonylamino)butanoic acid
CID 61185072
(2R)-3-hydroxy-2-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonylamino)propanoic acid
CID 80757153
2-(2,3-dihydroindole-1-carbonylamino)-4-hydroxybutanoic acid
CID 61230248
(2S)-2-(3,4-dihydro-2H-quinoline-1-carbonylamino)-3,3-dimethylbutanoic acid
CID 61184377
2-(3,4-dihydro-2H-quinoline-1-carbonylamino)-3,3-dimethylbutanoic acid
CID 61184900
3-(3,4-dihydro-2H-quinoline-1-carbonylamino)-2-methylpropanoic acid
CID 62669562
3-cyclohexyl-2-(2,3-dihydroindole-1-carbonylamino)propanoic acid
CID 166748735
2-(2,3-dihydroindole-1-carbonylamino)-3-pyrimidin-2-ylpropanoic acid
CID 166257935
3-(3,4-dihydro-2H-quinoline-1-carbonylamino)-3-methylbutanoic acid
CID 64702390
3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropanethioamide
CID 43120466
2-amino-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylpropanoic acid
CID 43385222
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]urea
CID 47097542

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3,4-dihydro-2H-quinoline-1-carbonylamino)-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-(3,4-dihydro-2H-quinoline-1-carbonylamino)-4-oxobutanoic acid (CID 61184722) is 4-amino-2-(3,4-dihydro-2H-quinoline-1-carbonylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-(3,4-dihydro-2H-quinoline-1-carbonylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-(3,4-dihydro-2H-quinoline-1-carbonylamino)-4-oxobutanoic acid is NC(=O)CC(NC(=O)N1CCCc2ccccc21)C(=O)O.
What is the InChIKey of 4-amino-2-(3,4-dihydro-2H-quinoline-1-carbonylamino)-4-oxobutanoic acid?
The InChIKey is ZCYBVXYXWYONPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c15-12(18)8-10(13(19)20)16-14(21)17-7-3-5-9-4-1-2-6-11(9)17/h1-2,4,6,10H,3,5,7-8H2,(H2,15,18)(H,16,21)(H,19,20).
What are the key properties of 4-amino-2-(3,4-dihydro-2H-quinoline-1-carbonylamino)-4-oxobutanoic acid?
4-amino-2-(3,4-dihydro-2H-quinoline-1-carbonylamino)-4-oxobutanoic acid has a molecular weight of 291.31 g/mol, XLogP of 0.48, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3,4-dihydro-2H-quinoline-1-carbonylamino)-4-oxobutanoic acid is sourced from PubChem (CID 61184722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).