3-methyl-2-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]butanoic acid

C16H20N4O3 — CID 119170359

IUPAC3-methyl-2-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]butanoic acid
SMILESCc1ccc(-n2nnc(C(=O)NC(C(=O)O)C(C)C)c2C)cc1
InChIInChI=1S/C16H20N4O3/c1-9(2)13(16(22)23)17-15(21)14-11(4)20(19-18-14)12-7-5-10(3)6-8-12/h5-9,13H,1-4H3,(H,17,21)(H,22,23)
InChIKeySDUDSCJOPMSMLC-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.72
Rot. Bonds5

About 3-methyl-2-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]butanoic acid

3-methyl-2-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]butanoic acid (PubChem CID 119170359) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 3-methyl-2-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]butanoic acid
PubChem CID119170359
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name3-methyl-2-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]butanoic acid
SMILESCc1ccc(-n2nnc(C(=O)NC(C(=O)O)C(C)C)c2C)cc1
InChIInChI=1S/C16H20N4O3/c1-9(2)13(16(22)23)17-15(21)14-11(4)20(19-18-14)12-7-5-10(3)6-8-12/h5-9,13H,1-4H3,(H,17,21)(H,22,23)
InChIKeySDUDSCJOPMSMLC-UHFFFAOYSA-N
XLogP1.72
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-methyl-2-[[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]amino]butanoic acid
CID 119368322
4-methyl-2-[[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]methyl]pentanoic acid
CID 119253620
N-[(1R)-2-amino-2-oxo-1-phenylethyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 94595018
N-(1-ethoxy-3-methylbutan-2-yl)-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 86819205
5-methyl-N-[2-(methylamino)propyl]-1-(4-methylphenyl)triazole-4-carboxamide
CID 120829414
N-(4-hydroxy-2-methylpentyl)-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 111448019
(2S)-2-[(1-isoquinolin-5-yl-5-methyltriazole-4-carbonyl)amino]-3-methylbutanoic acid
CID 119359362
N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 55884402
5-(methoxymethyl)-1-(4-methylphenyl)-N-propan-2-yltriazole-4-carboxamide
CID 16651675
N-(4-fluorophenyl)-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 2150259
N-(2,4-dimethylphenyl)-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 2150262
7-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]heptanoic acid
CID 119227588

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]butanoic acid (CID 119170359) is 3-methyl-2-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]butanoic acid is Cc1ccc(-n2nnc(C(=O)NC(C(=O)O)C(C)C)c2C)cc1.
What is the InChIKey of 3-methyl-2-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]butanoic acid?
The InChIKey is SDUDSCJOPMSMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-9(2)13(16(22)23)17-15(21)14-11(4)20(19-18-14)12-7-5-10(3)6-8-12/h5-9,13H,1-4H3,(H,17,21)(H,22,23).
What are the key properties of 3-methyl-2-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]butanoic acid?
3-methyl-2-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]butanoic acid has a molecular weight of 316.36 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]butanoic acid is sourced from PubChem (CID 119170359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).