2-[4-[[4-(ethylsulfanylmethyl)benzoyl]amino]phenyl]-2-methylpropanoic acid

C20H23NO3S — CID 119253809

IUPAC2-[4-[[4-(ethylsulfanylmethyl)benzoyl]amino]phenyl]-2-methylpropanoic acid
SMILESCCSCc1ccc(C(=O)Nc2ccc(C(C)(C)C(=O)O)cc2)cc1
InChIInChI=1S/C20H23NO3S/c1-4-25-13-14-5-7-15(8-6-14)18(22)21-17-11-9-16(10-12-17)20(2,3)19(23)24/h5-12H,4,13H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyIYEREIVSZPDTKO-UHFFFAOYSA-N
MW357.48 g/mol
LogP4.55
Rot. Bonds7

About 2-[4-[[4-(ethylsulfanylmethyl)benzoyl]amino]phenyl]-2-methylpropanoic acid

2-[4-[[4-(ethylsulfanylmethyl)benzoyl]amino]phenyl]-2-methylpropanoic acid (PubChem CID 119253809) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is 2-[4-[[4-(ethylsulfanylmethyl)benzoyl]amino]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[4-(ethylsulfanylmethyl)benzoyl]amino]phenyl]-2-methylpropanoic acid
PubChem CID119253809
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Name2-[4-[[4-(ethylsulfanylmethyl)benzoyl]amino]phenyl]-2-methylpropanoic acid
SMILESCCSCc1ccc(C(=O)Nc2ccc(C(C)(C)C(=O)O)cc2)cc1
InChIInChI=1S/C20H23NO3S/c1-4-25-13-14-5-7-15(8-6-14)18(22)21-17-11-9-16(10-12-17)20(2,3)19(23)24/h5-12H,4,13H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyIYEREIVSZPDTKO-UHFFFAOYSA-N
XLogP4.55
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-[4-[[4-(ethylsulfanylmethyl)benzoyl]amino]phenyl]acetyl]amino]acetic acid
CID 119224270
4-(ethylsulfanylmethyl)-N-(3,4,5-trimethoxyphenyl)benzamide
CID 55884285
2-[4-[(2-ethylbenzoyl)amino]phenyl]-2-methylpropanoic acid
CID 120528707
2-methyl-2-[4-(pyridine-3-carbonylamino)phenyl]propanoic acid
CID 75539634
2-[4-[(3-methoxy-4-methylbenzoyl)amino]phenyl]-2-methylpropanoic acid
CID 119253822
2-methyl-2-[4-[(4-methyl-3-methylsulfonylbenzoyl)amino]phenyl]propanoic acid
CID 119253841
N-(4-hydroxyphenyl)-4-(methylsulfanylmethyl)benzamide
CID 51193769
2-methyl-2-[4-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]phenyl]propanoic acid
CID 119253975
N-(4-tert-butylphenyl)-4-phenylbenzamide
CID 7914209
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-4-(ethylsulfanylmethyl)benzamide
CID 52694784
2-methyl-2-[4-(pentanoylamino)phenyl]propanoic acid
CID 80554792
2-[4-[[ethyl(methyl)carbamoyl]amino]phenyl]-2-methylpropanoic acid
CID 80554758

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(ethylsulfanylmethyl)benzoyl]amino]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[4-(ethylsulfanylmethyl)benzoyl]amino]phenyl]-2-methylpropanoic acid (CID 119253809) is 2-[4-[[4-(ethylsulfanylmethyl)benzoyl]amino]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[4-(ethylsulfanylmethyl)benzoyl]amino]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[4-(ethylsulfanylmethyl)benzoyl]amino]phenyl]-2-methylpropanoic acid is CCSCc1ccc(C(=O)Nc2ccc(C(C)(C)C(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[[4-(ethylsulfanylmethyl)benzoyl]amino]phenyl]-2-methylpropanoic acid?
The InChIKey is IYEREIVSZPDTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-4-25-13-14-5-7-15(8-6-14)18(22)21-17-11-9-16(10-12-17)20(2,3)19(23)24/h5-12H,4,13H2,1-3H3,(H,21,22)(H,23,24).
What are the key properties of 2-[4-[[4-(ethylsulfanylmethyl)benzoyl]amino]phenyl]-2-methylpropanoic acid?
2-[4-[[4-(ethylsulfanylmethyl)benzoyl]amino]phenyl]-2-methylpropanoic acid has a molecular weight of 357.48 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(ethylsulfanylmethyl)benzoyl]amino]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 119253809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).