2-[4-[[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]methyl]triazol-1-yl]acetic acid

C17H21N5O4 — CID 120698475

IUPAC2-[4-[[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]methyl]triazol-1-yl]acetic acid
SMILESCC(=O)NC(CC(=O)NCc1cn(CC(=O)O)nn1)c1ccc(C)cc1
InChIInChI=1S/C17H21N5O4/c1-11-3-5-13(6-4-11)15(19-12(2)23)7-16(24)18-8-14-9-22(21-20-14)10-17(25)26/h3-6,9,15H,7-8,10H2,1-2H3,(H,18,24)(H,19,23)(H,25,26)
InChIKeyBGQPZDPSTFLOSV-UHFFFAOYSA-N
MW359.39 g/mol
LogP0.55
Rot. Bonds8

About 2-[4-[[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]methyl]triazol-1-yl]acetic acid

2-[4-[[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]methyl]triazol-1-yl]acetic acid (PubChem CID 120698475) has the molecular formula C17H21N5O4 and a molecular weight of 359.39 g/mol. Its IUPAC name is 2-[4-[[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]methyl]triazol-1-yl]acetic acid
PubChem CID120698475
Molecular FormulaC17H21N5O4
Molecular Weight359.39 g/mol
Exact Mass359.16
IUPAC Name2-[4-[[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]methyl]triazol-1-yl]acetic acid
SMILESCC(=O)NC(CC(=O)NCc1cn(CC(=O)O)nn1)c1ccc(C)cc1
InChIInChI=1S/C17H21N5O4/c1-11-3-5-13(6-4-11)15(19-12(2)23)7-16(24)18-8-14-9-22(21-20-14)10-17(25)26/h3-6,9,15H,7-8,10H2,1-2H3,(H,18,24)(H,19,23)(H,25,26)
InChIKeyBGQPZDPSTFLOSV-UHFFFAOYSA-N
XLogP0.55
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]methyl]triazol-1-yl]acetic acid with MolForge

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Related Compounds

(3R)-3-acetamido-3-(4-methylphenyl)propanoic acid
CID 25323198
2-[4-[[(4-methoxy-3-methylbutanoyl)amino]methyl]triazol-1-yl]acetic acid
CID 113313833
2-[4-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120697874
(3R)-3-acetamido-3-(4-methylphenyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide
CID 27840794
3-acetamido-3-(4-methylphenyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide
CID 46448914
3-acetamido-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3-(4-methylphenyl)propanamide
CID 24610653
2-[4-[[3-(2,5-dimethylphenoxy)propanoylamino]methyl]triazol-1-yl]acetic acid
CID 120698055
2-[4-[(3-propan-2-yloxypropanoylamino)methyl]triazol-1-yl]acetic acid
CID 120698322
2-[4-[[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698499
(2S)-2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]propanoic acid
CID 119238260
2-[4-[[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 115457511
3-acetamido-N-(3-aminobutyl)-3-(4-methylphenyl)propanamide
CID 119498760

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]methyl]triazol-1-yl]acetic acid (CID 120698475) is 2-[4-[[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]methyl]triazol-1-yl]acetic acid is CC(=O)NC(CC(=O)NCc1cn(CC(=O)O)nn1)c1ccc(C)cc1.
What is the InChIKey of 2-[4-[[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]methyl]triazol-1-yl]acetic acid?
The InChIKey is BGQPZDPSTFLOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4/c1-11-3-5-13(6-4-11)15(19-12(2)23)7-16(24)18-8-14-9-22(21-20-14)10-17(25)26/h3-6,9,15H,7-8,10H2,1-2H3,(H,18,24)(H,19,23)(H,25,26).
What are the key properties of 2-[4-[[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]methyl]triazol-1-yl]acetic acid?
2-[4-[[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]methyl]triazol-1-yl]acetic acid has a molecular weight of 359.39 g/mol, XLogP of 0.55, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 120698475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).