2-[4-[[3-(3,5-dimethoxyphenyl)propanoylamino]methyl]triazol-1-yl]acetic acid

C16H20N4O5 — CID 120698949

IUPAC2-[4-[[3-(3,5-dimethoxyphenyl)propanoylamino]methyl]triazol-1-yl]acetic acid
SMILESCOc1cc(CCC(=O)NCc2cn(CC(=O)O)nn2)cc(OC)c1
InChIInChI=1S/C16H20N4O5/c1-24-13-5-11(6-14(7-13)25-2)3-4-15(21)17-8-12-9-20(19-18-12)10-16(22)23/h5-7,9H,3-4,8,10H2,1-2H3,(H,17,21)(H,22,23)
InChIKeyDXZUICRXWOUUKT-UHFFFAOYSA-N
MW348.36 g/mol
LogP0.63
Rot. Bonds9

About 2-[4-[[3-(3,5-dimethoxyphenyl)propanoylamino]methyl]triazol-1-yl]acetic acid

2-[4-[[3-(3,5-dimethoxyphenyl)propanoylamino]methyl]triazol-1-yl]acetic acid (PubChem CID 120698949) has the molecular formula C16H20N4O5 and a molecular weight of 348.36 g/mol. Its IUPAC name is 2-[4-[[3-(3,5-dimethoxyphenyl)propanoylamino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-(3,5-dimethoxyphenyl)propanoylamino]methyl]triazol-1-yl]acetic acid
PubChem CID120698949
Molecular FormulaC16H20N4O5
Molecular Weight348.36 g/mol
Exact Mass348.14
IUPAC Name2-[4-[[3-(3,5-dimethoxyphenyl)propanoylamino]methyl]triazol-1-yl]acetic acid
SMILESCOc1cc(CCC(=O)NCc2cn(CC(=O)O)nn2)cc(OC)c1
InChIInChI=1S/C16H20N4O5/c1-24-13-5-11(6-14(7-13)25-2)3-4-15(21)17-8-12-9-20(19-18-12)10-16(22)23/h5-7,9H,3-4,8,10H2,1-2H3,(H,17,21)(H,22,23)
InChIKeyDXZUICRXWOUUKT-UHFFFAOYSA-N
XLogP0.63
TPSA115.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698658
2-[4-[[3-(3-cyclopentyloxyphenyl)propanoylamino]methyl]triazol-1-yl]acetic acid
CID 120698424
2-[4-[[[2-(2-bromo-5-methoxyphenyl)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698386
2-[4-[(3-propan-2-yloxypropanoylamino)methyl]triazol-1-yl]acetic acid
CID 120698322
2-[4-[[(3-methoxy-3-methylbutanoyl)amino]methyl]triazol-1-yl]acetic acid
CID 103019161
2-[4-[[[2-[3-(2-methylpropoxy)phenoxy]acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698966
2-[4-[[(4-methoxy-3-methylbutanoyl)amino]methyl]triazol-1-yl]acetic acid
CID 113313833
2-[4-[[(3,5-dimethoxy-4-methylbenzoyl)amino]methyl]triazol-1-yl]acetic acid
CID 120698597
2-[4-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120697874
2-[4-[[3-(2,5-dimethylphenoxy)propanoylamino]methyl]triazol-1-yl]acetic acid
CID 120698055
2-[4-[[(2-methoxy-2-methylpropyl)carbamoylamino]methyl]triazol-1-yl]acetic acid
CID 104763980
2-[4-[[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698776

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(3,5-dimethoxyphenyl)propanoylamino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[3-(3,5-dimethoxyphenyl)propanoylamino]methyl]triazol-1-yl]acetic acid (CID 120698949) is 2-[4-[[3-(3,5-dimethoxyphenyl)propanoylamino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[3-(3,5-dimethoxyphenyl)propanoylamino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[3-(3,5-dimethoxyphenyl)propanoylamino]methyl]triazol-1-yl]acetic acid is COc1cc(CCC(=O)NCc2cn(CC(=O)O)nn2)cc(OC)c1.
What is the InChIKey of 2-[4-[[3-(3,5-dimethoxyphenyl)propanoylamino]methyl]triazol-1-yl]acetic acid?
The InChIKey is DXZUICRXWOUUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O5/c1-24-13-5-11(6-14(7-13)25-2)3-4-15(21)17-8-12-9-20(19-18-12)10-16(22)23/h5-7,9H,3-4,8,10H2,1-2H3,(H,17,21)(H,22,23).
What are the key properties of 2-[4-[[3-(3,5-dimethoxyphenyl)propanoylamino]methyl]triazol-1-yl]acetic acid?
2-[4-[[3-(3,5-dimethoxyphenyl)propanoylamino]methyl]triazol-1-yl]acetic acid has a molecular weight of 348.36 g/mol, XLogP of 0.63, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(3,5-dimethoxyphenyl)propanoylamino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 120698949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).