3-[methyl-[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl]amino]propanoic acid

C16H18F3N3O4 — CID 119911883

IUPAC3-[methyl-[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl]amino]propanoic acid
SMILESCC(C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21)N(C)CCC(=O)O
InChIInChI=1S/C16H18F3N3O4/c1-9(21(2)6-5-14(24)25)15(26)22-8-13(23)20-11-7-10(16(17,18)19)3-4-12(11)22/h3-4,7,9H,5-6,8H2,1-2H3,(H,20,23)(H,24,25)
InChIKeyZLVRXWARANAMCV-UHFFFAOYSA-N
MW373.33 g/mol
LogP1.79
Rot. Bonds5

About 3-[methyl-[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl]amino]propanoic acid

3-[methyl-[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl]amino]propanoic acid (PubChem CID 119911883) has the molecular formula C16H18F3N3O4 and a molecular weight of 373.33 g/mol. Its IUPAC name is 3-[methyl-[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl]amino]propanoic acid
PubChem CID119911883
Molecular FormulaC16H18F3N3O4
Molecular Weight373.33 g/mol
Exact Mass373.12
IUPAC Name3-[methyl-[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl]amino]propanoic acid
SMILESCC(C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21)N(C)CCC(=O)O
InChIInChI=1S/C16H18F3N3O4/c1-9(21(2)6-5-14(24)25)15(26)22-8-13(23)20-11-7-10(16(17,18)19)3-4-12(11)22/h3-4,7,9H,5-6,8H2,1-2H3,(H,20,23)(H,24,25)
InChIKeyZLVRXWARANAMCV-UHFFFAOYSA-N
XLogP1.79
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.33
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[(5-bromothiophen-2-yl)methyl-methylamino]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
CID 55412810
4-[2-[ethyl(thiophen-2-ylmethyl)amino]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
CID 112796945
4-(2-piperidin-1-ylpropanoyl)-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
CID 51224456
[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 3-[(2-methylbenzoyl)amino]propanoate
CID 55426363
4-[2-(3-methylphenyl)sulfanylpropanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
CID 60594286
4-[(2S)-2-(4-hydroxypiperidin-1-yl)propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
CID 39983125
[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 3,5-difluorobenzoate
CID 55420603
2-[4-[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 43036057
[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 2-(4-acetylphenoxy)propanoate
CID 43014983
4-[2-[3-(methylamino)piperidin-1-yl]propanoyl]-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one;hydrochloride
CID 119920329
[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 4-acetyl-1-methylpyrrole-2-carboxylate
CID 24520620
[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 5-acetamidothiophene-2-carboxylate
CID 42928997

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl]amino]propanoic acid (CID 119911883) is 3-[methyl-[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl]amino]propanoic acid is CC(C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21)N(C)CCC(=O)O.
What is the InChIKey of 3-[methyl-[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl]amino]propanoic acid?
The InChIKey is ZLVRXWARANAMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O4/c1-9(21(2)6-5-14(24)25)15(26)22-8-13(23)20-11-7-10(16(17,18)19)3-4-12(11)22/h3-4,7,9H,5-6,8H2,1-2H3,(H,20,23)(H,24,25).
What are the key properties of 3-[methyl-[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl]amino]propanoic acid?
3-[methyl-[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl]amino]propanoic acid has a molecular weight of 373.33 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl]amino]propanoic acid is sourced from PubChem (CID 119911883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).