2-[4-[3-[1-(carboxymethyl)-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid

C19H25N3O6 — CID 59015901

IUPAC2-[4-[3-[1-(carboxymethyl)-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid
SMILESCCn1c(CCCc2ccc(OC(C)(C)C(=O)O)cc2)nn(CC(=O)O)c1=O
InChIInChI=1S/C19H25N3O6/c1-4-21-15(20-22(18(21)27)12-16(23)24)7-5-6-13-8-10-14(11-9-13)28-19(2,3)17(25)26/h8-11H,4-7,12H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyMEKINAVBIGLLJN-UHFFFAOYSA-N
MW391.42 g/mol
LogP1.57
Rot. Bonds10

About 2-[4-[3-[1-(carboxymethyl)-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid

2-[4-[3-[1-(carboxymethyl)-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid (PubChem CID 59015901) has the molecular formula C19H25N3O6 and a molecular weight of 391.42 g/mol. Its IUPAC name is 2-[4-[3-[1-(carboxymethyl)-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[3-[1-(carboxymethyl)-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid
PubChem CID59015901
Molecular FormulaC19H25N3O6
Molecular Weight391.42 g/mol
Exact Mass391.17
IUPAC Name2-[4-[3-[1-(carboxymethyl)-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid
SMILESCCn1c(CCCc2ccc(OC(C)(C)C(=O)O)cc2)nn(CC(=O)O)c1=O
InChIInChI=1S/C19H25N3O6/c1-4-21-15(20-22(18(21)27)12-16(23)24)7-5-6-13-8-10-14(11-9-13)28-19(2,3)17(25)26/h8-11H,4-7,12H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyMEKINAVBIGLLJN-UHFFFAOYSA-N
XLogP1.57
TPSA123.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[3-[1-(carboxymethyl)-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid with MolForge

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Related Compounds

2-[4-ethyl-3-[3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]propyl]-5-oxo-1,2,4-triazol-1-yl]acetic acid
CID 59015913
2-[4-[3-[1-[(4-chlorophenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid
CID 10161534
2-[4-[3-[1-[(3-cyanophenyl)methyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid
CID 10114690
2-methyl-2-[4-[4-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]butyl]phenoxy]propanoic acid
CID 59015914
methyl 2-[4-[3-[1-[2-[(3,4-dimethylphenyl)methylamino]-2-oxoethyl]-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoate
CID 59016048
2-[4-[3-[1-[(3,4-difluorophenyl)methyl]-4-methyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid
CID 10160770
2-methyl-2-[4-[3-[5-oxo-4-pentyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid
CID 59015978
2-methyl-2-[4-[3-[4-methyl-5-oxo-1-[(4-phenylphenyl)methyl]-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid
CID 10140939
2-methyl-2-[4-[3-[4-methyl-1-[(4-methylsulfonylphenyl)methyl]-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]propanoic acid
CID 10206489
2-methyl-2-[4-[3-(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)propyl]phenoxy]propanoic acid
CID 59015898
2-[4-[3-[4-cyclopropyl-1-[(4-methylphenyl)methyl]-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid
CID 10225802
ethyl 2-methyl-2-[4-[3-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]propyl]phenoxy]propanoate
CID 59016024

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[1-(carboxymethyl)-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[3-[1-(carboxymethyl)-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid (CID 59015901) is 2-[4-[3-[1-(carboxymethyl)-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[3-[1-(carboxymethyl)-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[3-[1-(carboxymethyl)-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid is CCn1c(CCCc2ccc(OC(C)(C)C(=O)O)cc2)nn(CC(=O)O)c1=O.
What is the InChIKey of 2-[4-[3-[1-(carboxymethyl)-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is MEKINAVBIGLLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O6/c1-4-21-15(20-22(18(21)27)12-16(23)24)7-5-6-13-8-10-14(11-9-13)28-19(2,3)17(25)26/h8-11H,4-7,12H2,1-3H3,(H,23,24)(H,25,26).
What are the key properties of 2-[4-[3-[1-(carboxymethyl)-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid?
2-[4-[3-[1-(carboxymethyl)-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 391.42 g/mol, XLogP of 1.57, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[1-(carboxymethyl)-4-ethyl-5-oxo-1,2,4-triazol-3-yl]propyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 59015901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).