(2S)-2-[(5-ethyl-1-phenyl-1,2,4-triazole-3-carbonyl)amino]hexanoic acid

C17H22N4O3 — CID 120614235

IUPAC(2S)-2-[(5-ethyl-1-phenyl-1,2,4-triazole-3-carbonyl)amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1nc(CC)n(-c2ccccc2)n1)C(=O)O
InChIInChI=1S/C17H22N4O3/c1-3-5-11-13(17(23)24)18-16(22)15-19-14(4-2)21(20-15)12-9-7-6-8-10-12/h6-10,13H,3-5,11H2,1-2H3,(H,18,22)(H,23,24)/t13-/m0/s1
InChIKeyLVZCMPZAMNSTSD-ZDUSSCGKSA-N
MW330.39 g/mol
LogP2.20
Rot. Bonds8

About (2S)-2-[(5-ethyl-1-phenyl-1,2,4-triazole-3-carbonyl)amino]hexanoic acid

(2S)-2-[(5-ethyl-1-phenyl-1,2,4-triazole-3-carbonyl)amino]hexanoic acid (PubChem CID 120614235) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is (2S)-2-[(5-ethyl-1-phenyl-1,2,4-triazole-3-carbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-ethyl-1-phenyl-1,2,4-triazole-3-carbonyl)amino]hexanoic acid
PubChem CID120614235
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name(2S)-2-[(5-ethyl-1-phenyl-1,2,4-triazole-3-carbonyl)amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1nc(CC)n(-c2ccccc2)n1)C(=O)O
InChIInChI=1S/C17H22N4O3/c1-3-5-11-13(17(23)24)18-16(22)15-19-14(4-2)21(20-15)12-9-7-6-8-10-12/h6-10,13H,3-5,11H2,1-2H3,(H,18,22)(H,23,24)/t13-/m0/s1
InChIKeyLVZCMPZAMNSTSD-ZDUSSCGKSA-N
XLogP2.20
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-ethyl-1-(2-fluorophenyl)-1,2,4-triazole-3-carbonyl]amino]propanoic acid
CID 119348935
(2R)-2-[[1-(4-methylphenyl)-5-phenyl-1,2,4-triazole-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 25300722
(2S)-2-[(1-methylindole-2-carbonyl)amino]hexanoic acid
CID 59453906
(2S)-2-[(6-bromo-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]hexanoic acid
CID 120615656
1-(4-butylphenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid
CID 43652668
(2S)-2-[(4-phenyl-1H-pyrrole-3-carbonyl)amino]hexanoic acid
CID 120615508
(2S)-2-[[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]amino]hexanoic acid
CID 120614853
(2S)-2-[2-[(1-phenyltetrazol-5-yl)amino]butanoylamino]hexanoic acid
CID 120615255
(2S)-2-[(2-anilinoacetyl)amino]hexanoic acid
CID 70096044
2-[(3-hydroxy-2-methylbenzoyl)amino]hexanoic acid
CID 82826318
2-[[4-(phenylcarbamoyl)benzoyl]amino]hexanoic acid
CID 120537960
5-ethyl-1-phenyl-N-(3-pyrazol-1-ylpyrazin-2-yl)-1,2,4-triazole-3-carboxamide
CID 166323432

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-ethyl-1-phenyl-1,2,4-triazole-3-carbonyl)amino]hexanoic acid?
The IUPAC name of (2S)-2-[(5-ethyl-1-phenyl-1,2,4-triazole-3-carbonyl)amino]hexanoic acid (CID 120614235) is (2S)-2-[(5-ethyl-1-phenyl-1,2,4-triazole-3-carbonyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(5-ethyl-1-phenyl-1,2,4-triazole-3-carbonyl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-[(5-ethyl-1-phenyl-1,2,4-triazole-3-carbonyl)amino]hexanoic acid is CCCC[C@H](NC(=O)c1nc(CC)n(-c2ccccc2)n1)C(=O)O.
What is the InChIKey of (2S)-2-[(5-ethyl-1-phenyl-1,2,4-triazole-3-carbonyl)amino]hexanoic acid?
The InChIKey is LVZCMPZAMNSTSD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-3-5-11-13(17(23)24)18-16(22)15-19-14(4-2)21(20-15)12-9-7-6-8-10-12/h6-10,13H,3-5,11H2,1-2H3,(H,18,22)(H,23,24)/t13-/m0/s1.
What are the key properties of (2S)-2-[(5-ethyl-1-phenyl-1,2,4-triazole-3-carbonyl)amino]hexanoic acid?
(2S)-2-[(5-ethyl-1-phenyl-1,2,4-triazole-3-carbonyl)amino]hexanoic acid has a molecular weight of 330.39 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-ethyl-1-phenyl-1,2,4-triazole-3-carbonyl)amino]hexanoic acid is sourced from PubChem (CID 120614235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).