2,2,3-trimethyl-3-[[4-(triazol-1-yl)phenyl]methylamino]butanoic acid

C16H22N4O2 — CID 167861812

IUPAC2,2,3-trimethyl-3-[[4-(triazol-1-yl)phenyl]methylamino]butanoic acid
SMILESCC(C)(NCc1ccc(-n2ccnn2)cc1)C(C)(C)C(=O)O
InChIInChI=1S/C16H22N4O2/c1-15(2,14(21)22)16(3,4)17-11-12-5-7-13(8-6-12)20-10-9-18-19-20/h5-10,17H,11H2,1-4H3,(H,21,22)
InChIKeyRPLFKEBAGZVJCJ-UHFFFAOYSA-N
MW302.38 g/mol
LogP2.25
Rot. Bonds6

About 2,2,3-trimethyl-3-[[4-(triazol-1-yl)phenyl]methylamino]butanoic acid

2,2,3-trimethyl-3-[[4-(triazol-1-yl)phenyl]methylamino]butanoic acid (PubChem CID 167861812) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 2,2,3-trimethyl-3-[[4-(triazol-1-yl)phenyl]methylamino]butanoic acid.

Molecular Properties

Compound Name2,2,3-trimethyl-3-[[4-(triazol-1-yl)phenyl]methylamino]butanoic acid
PubChem CID167861812
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name2,2,3-trimethyl-3-[[4-(triazol-1-yl)phenyl]methylamino]butanoic acid
SMILESCC(C)(NCc1ccc(-n2ccnn2)cc1)C(C)(C)C(=O)O
InChIInChI=1S/C16H22N4O2/c1-15(2,14(21)22)16(3,4)17-11-12-5-7-13(8-6-12)20-10-9-18-19-20/h5-10,17H,11H2,1-4H3,(H,21,22)
InChIKeyRPLFKEBAGZVJCJ-UHFFFAOYSA-N
XLogP2.25
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethyl-3-[[4-(triazol-1-yl)phenyl]methylamino]butanoic acid?
The IUPAC name of 2,2,3-trimethyl-3-[[4-(triazol-1-yl)phenyl]methylamino]butanoic acid (CID 167861812) is 2,2,3-trimethyl-3-[[4-(triazol-1-yl)phenyl]methylamino]butanoic acid.
What is the SMILES notation for 2,2,3-trimethyl-3-[[4-(triazol-1-yl)phenyl]methylamino]butanoic acid?
The canonical SMILES for 2,2,3-trimethyl-3-[[4-(triazol-1-yl)phenyl]methylamino]butanoic acid is CC(C)(NCc1ccc(-n2ccnn2)cc1)C(C)(C)C(=O)O.
What is the InChIKey of 2,2,3-trimethyl-3-[[4-(triazol-1-yl)phenyl]methylamino]butanoic acid?
The InChIKey is RPLFKEBAGZVJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-15(2,14(21)22)16(3,4)17-11-12-5-7-13(8-6-12)20-10-9-18-19-20/h5-10,17H,11H2,1-4H3,(H,21,22).
What are the key properties of 2,2,3-trimethyl-3-[[4-(triazol-1-yl)phenyl]methylamino]butanoic acid?
2,2,3-trimethyl-3-[[4-(triazol-1-yl)phenyl]methylamino]butanoic acid has a molecular weight of 302.38 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethyl-3-[[4-(triazol-1-yl)phenyl]methylamino]butanoic acid is sourced from PubChem (CID 167861812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).