(2S)-2-[[1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]hexanoic acid

C16H19FN4O3 — CID 120615410

IUPAC(2S)-2-[[1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1cn(Cc2cccc(F)c2)nn1)C(=O)O
InChIInChI=1S/C16H19FN4O3/c1-2-3-7-13(16(23)24)18-15(22)14-10-21(20-19-14)9-11-5-4-6-12(17)8-11/h4-6,8,10,13H,2-3,7,9H2,1H3,(H,18,22)(H,23,24)/t13-/m0/s1
InChIKeyYXSMSSYRWAFMHT-ZDUSSCGKSA-N
MW334.35 g/mol
LogP1.84
Rot. Bonds8

About (2S)-2-[[1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]hexanoic acid

(2S)-2-[[1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]hexanoic acid (PubChem CID 120615410) has the molecular formula C16H19FN4O3 and a molecular weight of 334.35 g/mol. Its IUPAC name is (2S)-2-[[1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]hexanoic acid
PubChem CID120615410
Molecular FormulaC16H19FN4O3
Molecular Weight334.35 g/mol
Exact Mass334.14
IUPAC Name(2S)-2-[[1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1cn(Cc2cccc(F)c2)nn1)C(=O)O
InChIInChI=1S/C16H19FN4O3/c1-2-3-7-13(16(23)24)18-15(22)14-10-21(20-19-14)9-11-5-4-6-12(17)8-11/h4-6,8,10,13H,2-3,7,9H2,1H3,(H,18,22)(H,23,24)/t13-/m0/s1
InChIKeyYXSMSSYRWAFMHT-ZDUSSCGKSA-N
XLogP1.84
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]hexanoic acid with MolForge

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Related Compounds

N-(1-amino-4-methylpentan-2-yl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride
CID 119586721
N-[2-(ethylamino)ethyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride
CID 119506466
3-(3,4-dimethoxyphenyl)-3-[[1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]propanoic acid
CID 75445708
N-(3-aminopropyl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride
CID 119406415
1-[(3-fluorophenyl)methyl]-N-[[(3S,4S)-1-methyl-4-phenylpyrrolidin-3-yl]methyl]triazole-4-carboxamide
CID 164643101
N-ethyl-1-[(3-fluorophenyl)methyl]-N-(2-hydroxyethyl)triazole-4-carboxamide
CID 109468181
N-[3-(butan-2-ylsulfamoylmethyl)phenyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide
CID 146123313
1-benzyl-N-(2,4-difluorophenyl)triazole-4-carboxamide
CID 18152169
1-benzyl-N-[(1S)-1-(3,4-difluorophenyl)ethyl]triazole-4-carboxamide
CID 51646685
methyl (2S)-2-[[1-[(2,6-difluorophenyl)methyl]triazole-4-carbonyl]amino]-3-phenylpropanoate
CID 42557640
2-[[1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]-2-methylcyclohexane-1-carboxylic acid
CID 120545226
1-[(3-fluorophenyl)methyl]-N-(3-piperazin-1-ylpropyl)triazole-4-carboxamide
CID 119392183

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]hexanoic acid (CID 120615410) is (2S)-2-[[1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]hexanoic acid is CCCC[C@H](NC(=O)c1cn(Cc2cccc(F)c2)nn1)C(=O)O.
What is the InChIKey of (2S)-2-[[1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]hexanoic acid?
The InChIKey is YXSMSSYRWAFMHT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19FN4O3/c1-2-3-7-13(16(23)24)18-15(22)14-10-21(20-19-14)9-11-5-4-6-12(17)8-11/h4-6,8,10,13H,2-3,7,9H2,1H3,(H,18,22)(H,23,24)/t13-/m0/s1.
What are the key properties of (2S)-2-[[1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]hexanoic acid?
(2S)-2-[[1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]hexanoic acid has a molecular weight of 334.35 g/mol, XLogP of 1.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 120615410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).