2-[[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]methyl]-4-methylpentanoic acid

C17H22N2O5 — CID 119252697

IUPAC2-[[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]methyl]-4-methylpentanoic acid
SMILESCOc1cc(C#N)ccc1OCC(=O)NCC(CC(C)C)C(=O)O
InChIInChI=1S/C17H22N2O5/c1-11(2)6-13(17(21)22)9-19-16(20)10-24-14-5-4-12(8-18)7-15(14)23-3/h4-5,7,11,13H,6,9-10H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyBPPXENRDXIDZJA-UHFFFAOYSA-N
MW334.37 g/mol
LogP1.81
Rot. Bonds9

About 2-[[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]methyl]-4-methylpentanoic acid

2-[[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]methyl]-4-methylpentanoic acid (PubChem CID 119252697) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is 2-[[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]methyl]-4-methylpentanoic acid
PubChem CID119252697
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name2-[[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]methyl]-4-methylpentanoic acid
SMILESCOc1cc(C#N)ccc1OCC(=O)NCC(CC(C)C)C(=O)O
InChIInChI=1S/C17H22N2O5/c1-11(2)6-13(17(21)22)9-19-16(20)10-24-14-5-4-12(8-18)7-15(14)23-3/h4-5,7,11,13H,6,9-10H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyBPPXENRDXIDZJA-UHFFFAOYSA-N
XLogP1.81
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-cyano-2-methoxyphenoxy)-N-(2-methylpropyl)acetamide
CID 2559188
2-(4-cyano-2-methoxyphenoxy)-N-(3-methyl-1-phenylbutyl)acetamide
CID 43028682
3-[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]butanoic acid
CID 119220599
2-(2-chloro-4-cyanophenoxy)-N-(2-methylpropyl)acetamide
CID 8976368
3-[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]-2,2-dimethylpropanoic acid
CID 119249131
2-(2-amino-4-cyanophenoxy)-N-(2-methylpropyl)acetamide
CID 61388717
N-carbamoyl-2-(4-cyano-2-methoxyphenoxy)acetamide
CID 2492394
2-(4-cyano-2-methoxyphenoxy)-N-(1-thiophen-2-ylethyl)acetamide
CID 16511688
2-(4-cyano-2-methoxyphenoxy)-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 7757339
2-(4-cyano-2-methoxyphenoxy)-N-(2-propan-2-ylphenyl)acetamide
CID 7757492
2-[[3-(2,5-dimethoxyphenyl)propanoylamino]methyl]-4-methylpentanoic acid
CID 119253559
2-(4-cyano-2-methoxyphenoxy)-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide
CID 51266936

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]methyl]-4-methylpentanoic acid (CID 119252697) is 2-[[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]methyl]-4-methylpentanoic acid is COc1cc(C#N)ccc1OCC(=O)NCC(CC(C)C)C(=O)O.
What is the InChIKey of 2-[[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]methyl]-4-methylpentanoic acid?
The InChIKey is BPPXENRDXIDZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-11(2)6-13(17(21)22)9-19-16(20)10-24-14-5-4-12(8-18)7-15(14)23-3/h4-5,7,11,13H,6,9-10H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 2-[[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]methyl]-4-methylpentanoic acid?
2-[[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]methyl]-4-methylpentanoic acid has a molecular weight of 334.37 g/mol, XLogP of 1.81, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 119252697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).