2-[4-[(2,2-dimethyl-3-phenylmethoxypropanoyl)amino]-2-fluorophenyl]acetic acid

C20H22FNO4 — CID 122109601

IUPAC2-[4-[(2,2-dimethyl-3-phenylmethoxypropanoyl)amino]-2-fluorophenyl]acetic acid
SMILESCC(C)(COCc1ccccc1)C(=O)Nc1ccc(CC(=O)O)c(F)c1
InChIInChI=1S/C20H22FNO4/c1-20(2,13-26-12-14-6-4-3-5-7-14)19(25)22-16-9-8-15(10-18(23)24)17(21)11-16/h3-9,11H,10,12-13H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyJBELDOQZPXVQJS-UHFFFAOYSA-N
MW359.40 g/mol
LogP3.63
Rot. Bonds8

About 2-[4-[(2,2-dimethyl-3-phenylmethoxypropanoyl)amino]-2-fluorophenyl]acetic acid

2-[4-[(2,2-dimethyl-3-phenylmethoxypropanoyl)amino]-2-fluorophenyl]acetic acid (PubChem CID 122109601) has the molecular formula C20H22FNO4 and a molecular weight of 359.40 g/mol. Its IUPAC name is 2-[4-[(2,2-dimethyl-3-phenylmethoxypropanoyl)amino]-2-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2,2-dimethyl-3-phenylmethoxypropanoyl)amino]-2-fluorophenyl]acetic acid
PubChem CID122109601
Molecular FormulaC20H22FNO4
Molecular Weight359.40 g/mol
Exact Mass359.15
IUPAC Name2-[4-[(2,2-dimethyl-3-phenylmethoxypropanoyl)amino]-2-fluorophenyl]acetic acid
SMILESCC(C)(COCc1ccccc1)C(=O)Nc1ccc(CC(=O)O)c(F)c1
InChIInChI=1S/C20H22FNO4/c1-20(2,13-26-12-14-6-4-3-5-7-14)19(25)22-16-9-8-15(10-18(23)24)17(21)11-16/h3-9,11H,10,12-13H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyJBELDOQZPXVQJS-UHFFFAOYSA-N
XLogP3.63
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]acetic acid
CID 125458336
2-[2-fluoro-4-[(2-methoxy-2-methylpropanoyl)amino]phenyl]acetic acid
CID 122109787
2-[2-fluoro-4-[[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]amino]phenyl]acetic acid
CID 122109874
2-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 125456654
2-[2-fluoro-4-[[2-methyl-2-[3-(trifluoromethyl)phenyl]propanoyl]amino]phenyl]acetic acid
CID 122109904
2,2-dimethyl-3-phenylmethoxypropanoic acid
CID 13478288
2-[4-[(5-tert-butylpyridine-2-carbonyl)amino]-2-fluorophenyl]acetic acid
CID 122109585
2-[2-fluoro-4-[[4-(2-fluorophenyl)-2-methylbutanoyl]amino]phenyl]acetic acid
CID 122109856
2-[4-(butanoylamino)-2-fluorophenyl]acetic acid
CID 122110137
2,2,2-trichloro-N-(4-phenylmethoxyphenyl)acetamide
CID 884766
2-[2-fluoro-4-[(2-methylsulfanylacetyl)amino]phenyl]acetic acid
CID 122110095
3-methoxy-2,2-dimethyl-N-phenylpropanamide
CID 70245295

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,2-dimethyl-3-phenylmethoxypropanoyl)amino]-2-fluorophenyl]acetic acid?
The IUPAC name of 2-[4-[(2,2-dimethyl-3-phenylmethoxypropanoyl)amino]-2-fluorophenyl]acetic acid (CID 122109601) is 2-[4-[(2,2-dimethyl-3-phenylmethoxypropanoyl)amino]-2-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[4-[(2,2-dimethyl-3-phenylmethoxypropanoyl)amino]-2-fluorophenyl]acetic acid?
The canonical SMILES for 2-[4-[(2,2-dimethyl-3-phenylmethoxypropanoyl)amino]-2-fluorophenyl]acetic acid is CC(C)(COCc1ccccc1)C(=O)Nc1ccc(CC(=O)O)c(F)c1.
What is the InChIKey of 2-[4-[(2,2-dimethyl-3-phenylmethoxypropanoyl)amino]-2-fluorophenyl]acetic acid?
The InChIKey is JBELDOQZPXVQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO4/c1-20(2,13-26-12-14-6-4-3-5-7-14)19(25)22-16-9-8-15(10-18(23)24)17(21)11-16/h3-9,11H,10,12-13H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of 2-[4-[(2,2-dimethyl-3-phenylmethoxypropanoyl)amino]-2-fluorophenyl]acetic acid?
2-[4-[(2,2-dimethyl-3-phenylmethoxypropanoyl)amino]-2-fluorophenyl]acetic acid has a molecular weight of 359.40 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,2-dimethyl-3-phenylmethoxypropanoyl)amino]-2-fluorophenyl]acetic acid is sourced from PubChem (CID 122109601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).