3-[[5-(dimethylamino)-5-oxopentanoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid

C17H21F3N2O5 — CID 119189897

IUPAC3-[[5-(dimethylamino)-5-oxopentanoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
SMILESCN(C)C(=O)CCCC(=O)NC(CC(=O)O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H21F3N2O5/c1-22(2)15(24)5-3-4-14(23)21-13(10-16(25)26)11-6-8-12(9-7-11)27-17(18,19)20/h6-9,13H,3-5,10H2,1-2H3,(H,21,23)(H,25,26)
InChIKeyZXBHLNFBDXWMBO-UHFFFAOYSA-N
MW390.36 g/mol
LogP2.48
Rot. Bonds9

About 3-[[5-(dimethylamino)-5-oxopentanoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid

3-[[5-(dimethylamino)-5-oxopentanoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid (PubChem CID 119189897) has the molecular formula C17H21F3N2O5 and a molecular weight of 390.36 g/mol. Its IUPAC name is 3-[[5-(dimethylamino)-5-oxopentanoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[[5-(dimethylamino)-5-oxopentanoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
PubChem CID119189897
Molecular FormulaC17H21F3N2O5
Molecular Weight390.36 g/mol
Exact Mass390.14
IUPAC Name3-[[5-(dimethylamino)-5-oxopentanoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
SMILESCN(C)C(=O)CCCC(=O)NC(CC(=O)O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H21F3N2O5/c1-22(2)15(24)5-3-4-14(23)21-13(10-16(25)26)11-6-8-12(9-7-11)27-17(18,19)20/h6-9,13H,3-5,10H2,1-2H3,(H,21,23)(H,25,26)
InChIKeyZXBHLNFBDXWMBO-UHFFFAOYSA-N
XLogP2.48
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[5-(dimethylamino)-5-oxopentanoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid with MolForge

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Related Compounds

3-(2,3-dimethylbutanoylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 119189878
3-[[2-(5-methylthiophen-2-yl)acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 119189880
methyl 3-(4-aminopentanoylamino)-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 120560793
3-(propylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 65235458
3-[(2-pyrazol-1-ylacetyl)amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 119189866
3-(cyclopent-3-ene-1-carbonylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 119189903
(3R)-3-[[2-[(3S)-oxolan-3-yl]acetyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 125153738
3-(4-fluorophenyl)-3-[4-(4-methoxyphenoxy)butanoylamino]propanoic acid
CID 45432084
3-(thiane-4-carbonylamino)-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 120516296
3-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 119189892
3-(4-bromophenyl)-3-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]propanoic acid
CID 119188757
N,N-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methylamino]propanamide
CID 60926600

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(dimethylamino)-5-oxopentanoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
The IUPAC name of 3-[[5-(dimethylamino)-5-oxopentanoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid (CID 119189897) is 3-[[5-(dimethylamino)-5-oxopentanoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-[[5-(dimethylamino)-5-oxopentanoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
The canonical SMILES for 3-[[5-(dimethylamino)-5-oxopentanoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid is CN(C)C(=O)CCCC(=O)NC(CC(=O)O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-[[5-(dimethylamino)-5-oxopentanoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
The InChIKey is ZXBHLNFBDXWMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O5/c1-22(2)15(24)5-3-4-14(23)21-13(10-16(25)26)11-6-8-12(9-7-11)27-17(18,19)20/h6-9,13H,3-5,10H2,1-2H3,(H,21,23)(H,25,26).
What are the key properties of 3-[[5-(dimethylamino)-5-oxopentanoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
3-[[5-(dimethylamino)-5-oxopentanoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid has a molecular weight of 390.36 g/mol, XLogP of 2.48, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(dimethylamino)-5-oxopentanoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid is sourced from PubChem (CID 119189897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).