3-[[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid

C16H18FN5O4 — CID 119169751

IUPAC3-[[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESCN(C)C(=O)Cn1cc(C(=O)NC(CC(=O)O)c2ccc(F)cc2)nn1
InChIInChI=1S/C16H18FN5O4/c1-21(2)14(23)9-22-8-13(19-20-22)16(26)18-12(7-15(24)25)10-3-5-11(17)6-4-10/h3-6,8,12H,7,9H2,1-2H3,(H,18,26)(H,24,25)
InChIKeyBKUQBFJZVPXRHA-UHFFFAOYSA-N
MW363.35 g/mol
LogP0.45
Rot. Bonds7

About 3-[[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid

3-[[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid (PubChem CID 119169751) has the molecular formula C16H18FN5O4 and a molecular weight of 363.35 g/mol. Its IUPAC name is 3-[[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
PubChem CID119169751
Molecular FormulaC16H18FN5O4
Molecular Weight363.35 g/mol
Exact Mass363.13
IUPAC Name3-[[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESCN(C)C(=O)Cn1cc(C(=O)NC(CC(=O)O)c2ccc(F)cc2)nn1
InChIInChI=1S/C16H18FN5O4/c1-21(2)14(23)9-22-8-13(19-20-22)16(26)18-12(7-15(24)25)10-3-5-11(17)6-4-10/h3-6,8,12H,7,9H2,1-2H3,(H,18,26)(H,24,25)
InChIKeyBKUQBFJZVPXRHA-UHFFFAOYSA-N
XLogP0.45
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(dimethylamino)-2-oxoethyl]-N-[(1R)-3-methyl-1-thiophen-2-ylbutyl]triazole-4-carboxamide
CID 94813373
3-(4-fluorophenyl)-3-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid
CID 119169568
N-[1-(4-fluorophenyl)propyl]-1-(2-piperidin-1-ylethyl)triazole-4-carboxamide
CID 45190940
3-(3,4-dimethoxyphenyl)-3-[[1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]propanoic acid
CID 75445708
1-[2-(dimethylamino)-2-oxoethyl]-N-[(1R)-1-(furan-2-yl)-2-(2-methylpropoxy)ethyl]triazole-4-carboxamide
CID 95343414
3-[(4-fluorobenzoyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 4558174
2-[4-[1-(dimethylamino)propan-2-ylcarbamoyl]triazol-1-yl]acetic acid
CID 82949755
(3R)-3-(carbamoylamino)-3-(4-fluorophenyl)propanoic acid
CID 135070527
3-(4-fluorophenyl)-3-[(1-propylpyrazole-4-carbonyl)amino]propanoic acid
CID 120513079
1-benzyl-N-[2-(dimethylamino)-1-phenylethyl]triazole-4-carboxamide
CID 86917770
(3R)-3-benzamido-3-(4-fluorophenyl)propanoic acid
CID 717556
ethyl 3-(4-fluorophenyl)-3-[(1-piperidin-4-yltriazole-4-carbonyl)amino]propanoate;hydrochloride
CID 119755341

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 3-[[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid (CID 119169751) is 3-[[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-[[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 3-[[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid is CN(C)C(=O)Cn1cc(C(=O)NC(CC(=O)O)c2ccc(F)cc2)nn1.
What is the InChIKey of 3-[[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is BKUQBFJZVPXRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5O4/c1-21(2)14(23)9-22-8-13(19-20-22)16(26)18-12(7-15(24)25)10-3-5-11(17)6-4-10/h3-6,8,12H,7,9H2,1-2H3,(H,18,26)(H,24,25).
What are the key properties of 3-[[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
3-[[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 363.35 g/mol, XLogP of 0.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[2-(dimethylamino)-2-oxoethyl]triazole-4-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 119169751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).