3-methyl-2-[[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]amino]butanoic acid

C16H20N4O3 — CID 119170177

IUPAC3-methyl-2-[[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]amino]butanoic acid
SMILESCc1c(CC(=O)NC(C(=O)O)C(C)C)nnn1-c1ccccc1
InChIInChI=1S/C16H20N4O3/c1-10(2)15(16(22)23)17-14(21)9-13-11(3)20(19-18-13)12-7-5-4-6-8-12/h4-8,10,15H,9H2,1-3H3,(H,17,21)(H,22,23)
InChIKeyYABYPPHSNKOPQF-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.34
Rot. Bonds6

About 3-methyl-2-[[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]amino]butanoic acid

3-methyl-2-[[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]amino]butanoic acid (PubChem CID 119170177) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 3-methyl-2-[[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]amino]butanoic acid
PubChem CID119170177
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name3-methyl-2-[[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]amino]butanoic acid
SMILESCc1c(CC(=O)NC(C(=O)O)C(C)C)nnn1-c1ccccc1
InChIInChI=1S/C16H20N4O3/c1-10(2)15(16(22)23)17-14(21)9-13-11(3)20(19-18-13)12-7-5-4-6-8-12/h4-8,10,15H,9H2,1-3H3,(H,17,21)(H,22,23)
InChIKeyYABYPPHSNKOPQF-UHFFFAOYSA-N
XLogP1.34
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]amino]butanoic acid (CID 119170177) is 3-methyl-2-[[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]amino]butanoic acid is Cc1c(CC(=O)NC(C(=O)O)C(C)C)nnn1-c1ccccc1.
What is the InChIKey of 3-methyl-2-[[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]amino]butanoic acid?
The InChIKey is YABYPPHSNKOPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-10(2)15(16(22)23)17-14(21)9-13-11(3)20(19-18-13)12-7-5-4-6-8-12/h4-8,10,15H,9H2,1-3H3,(H,17,21)(H,22,23).
What are the key properties of 3-methyl-2-[[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]amino]butanoic acid?
3-methyl-2-[[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]amino]butanoic acid has a molecular weight of 316.36 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 119170177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).