2-[3-[2-(tert-butylsulfanylmethyl)-4-(2,2-dimethylpropanoylamino)phenoxy]-5-chlorophenyl]acetic acid

C24H30ClNO4S — CID 44599319

IUPAC2-[3-[2-(tert-butylsulfanylmethyl)-4-(2,2-dimethylpropanoylamino)phenoxy]-5-chlorophenyl]acetic acid
SMILESCC(C)(C)SCc1cc(NC(=O)C(C)(C)C)ccc1Oc1cc(Cl)cc(CC(=O)O)c1
InChIInChI=1S/C24H30ClNO4S/c1-23(2,3)22(29)26-18-7-8-20(16(12-18)14-31-24(4,5)6)30-19-10-15(11-21(27)28)9-17(25)13-19/h7-10,12-13H,11,14H2,1-6H3,(H,26,29)(H,27,28)
InChIKeyXSQWVIPFQQAXFK-UHFFFAOYSA-N
MW464.03 g/mol
LogP6.78
Rot. Bonds7

About 2-[3-[2-(tert-butylsulfanylmethyl)-4-(2,2-dimethylpropanoylamino)phenoxy]-5-chlorophenyl]acetic acid

2-[3-[2-(tert-butylsulfanylmethyl)-4-(2,2-dimethylpropanoylamino)phenoxy]-5-chlorophenyl]acetic acid (PubChem CID 44599319) has the molecular formula C24H30ClNO4S and a molecular weight of 464.03 g/mol. Its IUPAC name is 2-[3-[2-(tert-butylsulfanylmethyl)-4-(2,2-dimethylpropanoylamino)phenoxy]-5-chlorophenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(tert-butylsulfanylmethyl)-4-(2,2-dimethylpropanoylamino)phenoxy]-5-chlorophenyl]acetic acid
PubChem CID44599319
Molecular FormulaC24H30ClNO4S
Molecular Weight464.03 g/mol
Exact Mass463.16
IUPAC Name2-[3-[2-(tert-butylsulfanylmethyl)-4-(2,2-dimethylpropanoylamino)phenoxy]-5-chlorophenyl]acetic acid
SMILESCC(C)(C)SCc1cc(NC(=O)C(C)(C)C)ccc1Oc1cc(Cl)cc(CC(=O)O)c1
InChIInChI=1S/C24H30ClNO4S/c1-23(2,3)22(29)26-18-7-8-20(16(12-18)14-31-24(4,5)6)30-19-10-15(11-21(27)28)9-17(25)13-19/h7-10,12-13H,11,14H2,1-6H3,(H,26,29)(H,27,28)
InChIKeyXSQWVIPFQQAXFK-UHFFFAOYSA-N
XLogP6.78
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.03
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-chloro-5-[4-(2,2-dimethylpropanoylamino)-2-(propan-2-ylsulfanylmethyl)phenoxy]phenyl]acetic acid
CID 44601406
methyl 2-[3-chloro-5-[4-(2,2-dimethylpropanoylamino)-2-(propan-2-ylsulfanylmethyl)phenoxy]phenyl]acetate
CID 58372745
CID 71268580
CID 71268580
2-[6-[2-(tert-butylsulfanylmethyl)-4-(2,2-dimethylpropanoylamino)phenoxy]-3-pyridinyl]acetic acid
CID 46208770
N-[3-chloro-4-[4-(hydroxymethyl)phenoxy]phenyl]-2,2-dimethylpropanamide
CID 132591041
2-[3-(2,2-dimethylpropanoylamino)phenyl]acetic acid
CID 28759434
2-[3-[4-(2,2-dimethylpropanoylamino)-2-(1,1,2-trifluoroethylsulfonylmethyl)phenoxy]-4-methoxyphenyl]acetic acid
CID 66662158
2-[3-chloro-5-[4-(ethylcarbamoyloxy)-2-nitrophenoxy]phenyl]acetic acid
CID 174498937
2-[3-chloro-5-(4-methyl-2-nitrophenoxy)phenyl]acetic acid;N-ethylformamide
CID 142916275
2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(2,2-dimethylpropanoylamino)phenoxy]-4-methoxyphenyl]acetic acid
CID 66875617
methyl 2-[3-[4-(2,2-dimethylpropanoylamino)-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methylphenyl]acetate
CID 58372819
2-[3-[2-(tert-butylsulfanylmethyl)-4-(2-methylpropylcarbamoyl)phenoxy]-4-methoxyphenyl]acetic acid
CID 66662151

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(tert-butylsulfanylmethyl)-4-(2,2-dimethylpropanoylamino)phenoxy]-5-chlorophenyl]acetic acid?
The IUPAC name of 2-[3-[2-(tert-butylsulfanylmethyl)-4-(2,2-dimethylpropanoylamino)phenoxy]-5-chlorophenyl]acetic acid (CID 44599319) is 2-[3-[2-(tert-butylsulfanylmethyl)-4-(2,2-dimethylpropanoylamino)phenoxy]-5-chlorophenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-(tert-butylsulfanylmethyl)-4-(2,2-dimethylpropanoylamino)phenoxy]-5-chlorophenyl]acetic acid?
The canonical SMILES for 2-[3-[2-(tert-butylsulfanylmethyl)-4-(2,2-dimethylpropanoylamino)phenoxy]-5-chlorophenyl]acetic acid is CC(C)(C)SCc1cc(NC(=O)C(C)(C)C)ccc1Oc1cc(Cl)cc(CC(=O)O)c1.
What is the InChIKey of 2-[3-[2-(tert-butylsulfanylmethyl)-4-(2,2-dimethylpropanoylamino)phenoxy]-5-chlorophenyl]acetic acid?
The InChIKey is XSQWVIPFQQAXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClNO4S/c1-23(2,3)22(29)26-18-7-8-20(16(12-18)14-31-24(4,5)6)30-19-10-15(11-21(27)28)9-17(25)13-19/h7-10,12-13H,11,14H2,1-6H3,(H,26,29)(H,27,28).
What are the key properties of 2-[3-[2-(tert-butylsulfanylmethyl)-4-(2,2-dimethylpropanoylamino)phenoxy]-5-chlorophenyl]acetic acid?
2-[3-[2-(tert-butylsulfanylmethyl)-4-(2,2-dimethylpropanoylamino)phenoxy]-5-chlorophenyl]acetic acid has a molecular weight of 464.03 g/mol, XLogP of 6.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(tert-butylsulfanylmethyl)-4-(2,2-dimethylpropanoylamino)phenoxy]-5-chlorophenyl]acetic acid is sourced from PubChem (CID 44599319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).