2-[4-[[2-(3-propan-2-ylphenoxy)propanoylamino]methyl]triazol-1-yl]acetic acid

C17H22N4O4 — CID 120698762

IUPAC2-[4-[[2-(3-propan-2-ylphenoxy)propanoylamino]methyl]triazol-1-yl]acetic acid
SMILESCC(Oc1cccc(C(C)C)c1)C(=O)NCc1cn(CC(=O)O)nn1
InChIInChI=1S/C17H22N4O4/c1-11(2)13-5-4-6-15(7-13)25-12(3)17(24)18-8-14-9-21(20-19-14)10-16(22)23/h4-7,9,11-12H,8,10H2,1-3H3,(H,18,24)(H,22,23)
InChIKeyZUXYFBXKEJYFTC-UHFFFAOYSA-N
MW346.39 g/mol
LogP1.57
Rot. Bonds8

About 2-[4-[[2-(3-propan-2-ylphenoxy)propanoylamino]methyl]triazol-1-yl]acetic acid

2-[4-[[2-(3-propan-2-ylphenoxy)propanoylamino]methyl]triazol-1-yl]acetic acid (PubChem CID 120698762) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is 2-[4-[[2-(3-propan-2-ylphenoxy)propanoylamino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-(3-propan-2-ylphenoxy)propanoylamino]methyl]triazol-1-yl]acetic acid
PubChem CID120698762
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name2-[4-[[2-(3-propan-2-ylphenoxy)propanoylamino]methyl]triazol-1-yl]acetic acid
SMILESCC(Oc1cccc(C(C)C)c1)C(=O)NCc1cn(CC(=O)O)nn1
InChIInChI=1S/C17H22N4O4/c1-11(2)13-5-4-6-15(7-13)25-12(3)17(24)18-8-14-9-21(20-19-14)10-16(22)23/h4-7,9,11-12H,8,10H2,1-3H3,(H,18,24)(H,22,23)
InChIKeyZUXYFBXKEJYFTC-UHFFFAOYSA-N
XLogP1.57
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[[2-(3,4-dichlorophenoxy)propanoylamino]methyl]triazol-1-yl]acetic acid
CID 120698340
2-[4-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120697874
2-[4-[[[2-[3-(2-methylpropoxy)phenoxy]acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698966
2-[4-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698658
N-(2-amino-2-phenylethyl)-2-(3-propan-2-ylphenoxy)propanamide
CID 119527740
N-(2-amino-2-methylpropyl)-2-(3-propan-2-ylphenoxy)propanamide;hydrochloride
CID 119626548
5-[[2-(3-propan-2-ylphenoxy)propanoylamino]methyl]furan-2-carboxylic acid
CID 119246296
2-[4-[[[methyl(2-methylpropyl)carbamoyl]amino]methyl]triazol-1-yl]acetic acid
CID 113314010
2-[4-[[2-[(3-bromophenyl)methyl]butanoylamino]methyl]triazol-1-yl]acetic acid
CID 120698116
2-[4-[[(4-methoxy-3-methylbutanoyl)amino]methyl]triazol-1-yl]acetic acid
CID 113313833
2-[4-[[2-(aminomethyl)pentanoylamino]methyl]triazol-1-yl]acetic acid
CID 115458155
2-[4-[[[2-(2-bromo-5-methoxyphenyl)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698386

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(3-propan-2-ylphenoxy)propanoylamino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[2-(3-propan-2-ylphenoxy)propanoylamino]methyl]triazol-1-yl]acetic acid (CID 120698762) is 2-[4-[[2-(3-propan-2-ylphenoxy)propanoylamino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[2-(3-propan-2-ylphenoxy)propanoylamino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[2-(3-propan-2-ylphenoxy)propanoylamino]methyl]triazol-1-yl]acetic acid is CC(Oc1cccc(C(C)C)c1)C(=O)NCc1cn(CC(=O)O)nn1.
What is the InChIKey of 2-[4-[[2-(3-propan-2-ylphenoxy)propanoylamino]methyl]triazol-1-yl]acetic acid?
The InChIKey is ZUXYFBXKEJYFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-11(2)13-5-4-6-15(7-13)25-12(3)17(24)18-8-14-9-21(20-19-14)10-16(22)23/h4-7,9,11-12H,8,10H2,1-3H3,(H,18,24)(H,22,23).
What are the key properties of 2-[4-[[2-(3-propan-2-ylphenoxy)propanoylamino]methyl]triazol-1-yl]acetic acid?
2-[4-[[2-(3-propan-2-ylphenoxy)propanoylamino]methyl]triazol-1-yl]acetic acid has a molecular weight of 346.39 g/mol, XLogP of 1.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(3-propan-2-ylphenoxy)propanoylamino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 120698762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).