4-[2-[2-(4-methylsulfanylphenoxy)propanoylamino]ethyl]benzoic acid

C19H21NO4S — CID 119168846

IUPAC4-[2-[2-(4-methylsulfanylphenoxy)propanoylamino]ethyl]benzoic acid
SMILESCSc1ccc(OC(C)C(=O)NCCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C19H21NO4S/c1-13(24-16-7-9-17(25-2)10-8-16)18(21)20-12-11-14-3-5-15(6-4-14)19(22)23/h3-10,13H,11-12H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyZJHCTQFPOFUXRX-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.23
Rot. Bonds8

About 4-[2-[2-(4-methylsulfanylphenoxy)propanoylamino]ethyl]benzoic acid

4-[2-[2-(4-methylsulfanylphenoxy)propanoylamino]ethyl]benzoic acid (PubChem CID 119168846) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is 4-[2-[2-(4-methylsulfanylphenoxy)propanoylamino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-(4-methylsulfanylphenoxy)propanoylamino]ethyl]benzoic acid
PubChem CID119168846
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name4-[2-[2-(4-methylsulfanylphenoxy)propanoylamino]ethyl]benzoic acid
SMILESCSc1ccc(OC(C)C(=O)NCCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C19H21NO4S/c1-13(24-16-7-9-17(25-2)10-8-16)18(21)20-12-11-14-3-5-15(6-4-14)19(22)23/h3-10,13H,11-12H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyZJHCTQFPOFUXRX-UHFFFAOYSA-N
XLogP3.23
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl]oxybenzamide
CID 112778533
methyl 4-[1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl]oxybenzoate
CID 24511118
2-[2-[2-(4-methylsulfanylphenoxy)propanoylamino]ethylsulfanyl]acetic acid
CID 119242397
N-[2-(4-methoxyphenyl)ethyl]-2-(4-propanoylphenoxy)propanamide
CID 24511404
2-(4-tert-butylphenoxy)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 2960859
(2S)-2-(4-bromophenoxy)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 9391636
N-[2-(4-fluorophenyl)ethyl]-2-(4-propan-2-ylphenoxy)propanamide
CID 112778014
N-[2-(4-methoxyphenyl)ethyl]-2-(4-propan-2-ylphenoxy)propanamide
CID 24511975
2-(4-methoxyphenoxy)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 55504113
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methylsulfanylphenoxy)propanamide
CID 40817451
4-[2-(2-methylbutanoylamino)ethyl]benzoic acid
CID 43665707
2-[2-(4-methylsulfanylphenoxy)propanoylamino]butanoic acid
CID 119223994

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-methylsulfanylphenoxy)propanoylamino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[2-(4-methylsulfanylphenoxy)propanoylamino]ethyl]benzoic acid (CID 119168846) is 4-[2-[2-(4-methylsulfanylphenoxy)propanoylamino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[2-(4-methylsulfanylphenoxy)propanoylamino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[2-(4-methylsulfanylphenoxy)propanoylamino]ethyl]benzoic acid is CSc1ccc(OC(C)C(=O)NCCc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[2-[2-(4-methylsulfanylphenoxy)propanoylamino]ethyl]benzoic acid?
The InChIKey is ZJHCTQFPOFUXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-13(24-16-7-9-17(25-2)10-8-16)18(21)20-12-11-14-3-5-15(6-4-14)19(22)23/h3-10,13H,11-12H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 4-[2-[2-(4-methylsulfanylphenoxy)propanoylamino]ethyl]benzoic acid?
4-[2-[2-(4-methylsulfanylphenoxy)propanoylamino]ethyl]benzoic acid has a molecular weight of 359.45 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(4-methylsulfanylphenoxy)propanoylamino]ethyl]benzoic acid is sourced from PubChem (CID 119168846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).