3-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)amino]-2-(4-fluorophenyl)propanoic acid

C16H19FN4O3 — CID 136549517

IUPAC3-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)amino]-2-(4-fluorophenyl)propanoic acid
SMILESCC(C)(C)n1cnc(C(=O)NCC(C(=O)O)c2ccc(F)cc2)n1
InChIInChI=1S/C16H19FN4O3/c1-16(2,3)21-9-19-13(20-21)14(22)18-8-12(15(23)24)10-4-6-11(17)7-5-10/h4-7,9,12H,8H2,1-3H3,(H,18,22)(H,23,24)
InChIKeyQPBIPWXQRCWOAG-UHFFFAOYSA-N
MW334.35 g/mol
LogP1.77
Rot. Bonds5

About 3-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)amino]-2-(4-fluorophenyl)propanoic acid

3-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)amino]-2-(4-fluorophenyl)propanoic acid (PubChem CID 136549517) has the molecular formula C16H19FN4O3 and a molecular weight of 334.35 g/mol. Its IUPAC name is 3-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)amino]-2-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)amino]-2-(4-fluorophenyl)propanoic acid
PubChem CID136549517
Molecular FormulaC16H19FN4O3
Molecular Weight334.35 g/mol
Exact Mass334.14
IUPAC Name3-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)amino]-2-(4-fluorophenyl)propanoic acid
SMILESCC(C)(C)n1cnc(C(=O)NCC(C(=O)O)c2ccc(F)cc2)n1
InChIInChI=1S/C16H19FN4O3/c1-16(2,3)21-9-19-13(20-21)14(22)18-8-12(15(23)24)10-4-6-11(17)7-5-10/h4-7,9,12H,8H2,1-3H3,(H,18,22)(H,23,24)
InChIKeyQPBIPWXQRCWOAG-UHFFFAOYSA-N
XLogP1.77
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(carboxyamino)-2-(4-fluorophenyl)propanoic acid
CID 155055621
2-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)amino]-2-(4-fluoro-3-methylphenyl)acetic acid
CID 136549526
3-[2-(4-fluorophenyl)butanoylamino]-2-phenylpropanoic acid
CID 120528828
2-(4-fluorophenyl)-5,5-dimethylhexanoic acid
CID 79434707
3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]-2-phenylpropanoic acid
CID 119254613
methyl (2R)-2-(4-fluorophenyl)-3-(imidazo[1,2-a]pyridine-6-carbonylamino)propanoate
CID 99837247
(2S)-3-(3-fluoroanilino)-2-(4-fluorophenyl)propanoic acid
CID 118033455
3-[(2-fluorobenzoyl)amino]-2-phenylpropanoic acid
CID 62882788
3-tert-butyl-N-[2-(4-fluorophenyl)propyl]-1-methylpyrazole-5-carboxamide
CID 110279589
(2S)-2-phenyl-3-[(4-pyrazol-1-ylbenzoyl)amino]propanoic acid
CID 97081236
2-(4-fluorophenyl)-N,4,4-trimethylpentanamide
CID 138627524
2-(4-fluorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid
CID 79434797

Frequently Asked Questions

What is the IUPAC name of 3-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)amino]-2-(4-fluorophenyl)propanoic acid?
The IUPAC name of 3-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)amino]-2-(4-fluorophenyl)propanoic acid (CID 136549517) is 3-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)amino]-2-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)amino]-2-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 3-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)amino]-2-(4-fluorophenyl)propanoic acid is CC(C)(C)n1cnc(C(=O)NCC(C(=O)O)c2ccc(F)cc2)n1.
What is the InChIKey of 3-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)amino]-2-(4-fluorophenyl)propanoic acid?
The InChIKey is QPBIPWXQRCWOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O3/c1-16(2,3)21-9-19-13(20-21)14(22)18-8-12(15(23)24)10-4-6-11(17)7-5-10/h4-7,9,12H,8H2,1-3H3,(H,18,22)(H,23,24).
What are the key properties of 3-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)amino]-2-(4-fluorophenyl)propanoic acid?
3-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)amino]-2-(4-fluorophenyl)propanoic acid has a molecular weight of 334.35 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)amino]-2-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 136549517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).