2-amino-3-[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]propanoic acid

C15H20N4O2 — CID 116735139

IUPAC2-amino-3-[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]propanoic acid
SMILESCC(C)c1ccc(Cn2cc(CC(N)C(=O)O)nn2)cc1
InChIInChI=1S/C15H20N4O2/c1-10(2)12-5-3-11(4-6-12)8-19-9-13(17-18-19)7-14(16)15(20)21/h3-6,9-10,14H,7-8,16H2,1-2H3,(H,20,21)
InChIKeyWTZODDDIXDWZKF-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.40
Rot. Bonds6

About 2-amino-3-[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]propanoic acid

2-amino-3-[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]propanoic acid (PubChem CID 116735139) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-amino-3-[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]propanoic acid
PubChem CID116735139
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name2-amino-3-[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]propanoic acid
SMILESCC(C)c1ccc(Cn2cc(CC(N)C(=O)O)nn2)cc1
InChIInChI=1S/C15H20N4O2/c1-10(2)12-5-3-11(4-6-12)8-19-9-13(17-18-19)7-14(16)15(20)21/h3-6,9-10,14H,7-8,16H2,1-2H3,(H,20,21)
InChIKeyWTZODDDIXDWZKF-UHFFFAOYSA-N
XLogP1.40
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]propanoic acid
CID 116735055
2-amino-3-(1-benzyltriazol-4-yl)propanoic acid
CID 24884626
4-[[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]methyl]benzoic acid
CID 90468355
2-amino-3-[1-[(1-methyltriazol-4-yl)methyl]triazol-4-yl]propanoic acid
CID 107052617
2-amino-3-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]propanoic acid
CID 116735088
2-amino-3-[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]propanoic acid
CID 116734975
2-amino-3-[1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]triazol-4-yl]propanoic acid
CID 116735023
2-amino-3-(1-pentyltriazol-4-yl)propanoic acid
CID 91449127
2-amino-3-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]triazol-4-yl]propanoic acid
CID 116734992
2-amino-3-(1-decyltriazol-4-yl)propanoic acid
CID 116735123
2-amino-3-[1-[2-(dimethylamino)ethyl]triazol-4-yl]propanoic acid
CID 116734904
2-amino-3-[1-[(2,5-dimethylpyrazol-3-yl)methyl]triazol-4-yl]propanoic acid
CID 116734994

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]propanoic acid?
The IUPAC name of 2-amino-3-[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]propanoic acid (CID 116735139) is 2-amino-3-[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]propanoic acid is CC(C)c1ccc(Cn2cc(CC(N)C(=O)O)nn2)cc1.
What is the InChIKey of 2-amino-3-[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]propanoic acid?
The InChIKey is WTZODDDIXDWZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-10(2)12-5-3-11(4-6-12)8-19-9-13(17-18-19)7-14(16)15(20)21/h3-6,9-10,14H,7-8,16H2,1-2H3,(H,20,21).
What are the key properties of 2-amino-3-[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]propanoic acid?
2-amino-3-[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]propanoic acid has a molecular weight of 288.35 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]propanoic acid is sourced from PubChem (CID 116735139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).