2-[[3-[2-(3-acetylphenoxy)propanoylamino]phenyl]methylsulfanyl]acetic acid

C20H21NO5S — CID 119240910

IUPAC2-[[3-[2-(3-acetylphenoxy)propanoylamino]phenyl]methylsulfanyl]acetic acid
SMILESCC(=O)c1cccc(OC(C)C(=O)Nc2cccc(CSCC(=O)O)c2)c1
InChIInChI=1S/C20H21NO5S/c1-13(22)16-6-4-8-18(10-16)26-14(2)20(25)21-17-7-3-5-15(9-17)11-27-12-19(23)24/h3-10,14H,11-12H2,1-2H3,(H,21,25)(H,23,24)
InChIKeyOMNBOTQNGIUMCQ-UHFFFAOYSA-N
MW387.46 g/mol
LogP3.61
Rot. Bonds9

About 2-[[3-[2-(3-acetylphenoxy)propanoylamino]phenyl]methylsulfanyl]acetic acid

2-[[3-[2-(3-acetylphenoxy)propanoylamino]phenyl]methylsulfanyl]acetic acid (PubChem CID 119240910) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is 2-[[3-[2-(3-acetylphenoxy)propanoylamino]phenyl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-[2-(3-acetylphenoxy)propanoylamino]phenyl]methylsulfanyl]acetic acid
PubChem CID119240910
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Name2-[[3-[2-(3-acetylphenoxy)propanoylamino]phenyl]methylsulfanyl]acetic acid
SMILESCC(=O)c1cccc(OC(C)C(=O)Nc2cccc(CSCC(=O)O)c2)c1
InChIInChI=1S/C20H21NO5S/c1-13(22)16-6-4-8-18(10-16)26-14(2)20(25)21-17-7-3-5-15(9-17)11-27-12-19(23)24/h3-10,14H,11-12H2,1-2H3,(H,21,25)(H,23,24)
InChIKeyOMNBOTQNGIUMCQ-UHFFFAOYSA-N
XLogP3.61
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[3-[2-(3-acetylphenoxy)propanoylamino]phenyl]methylsulfanyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[3-[(3-methoxy-2-methylpropanoyl)amino]phenyl]methylsulfanyl]acetic acid
CID 119240630
2-[[3-[(2-methyl-4-phenoxybutanoyl)amino]phenyl]methylsulfanyl]acetic acid
CID 119240908
N-(3-acetylphenyl)-2-(3-chlorophenoxy)propanamide
CID 2931462
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-phenylpropanoate
CID 7654441
3-[[(2R)-2-phenoxypropanoyl]amino]benzoic acid
CID 974931
(2R)-N-(3-acetylphenyl)-2-[4-(3-oxobutyl)phenoxy]propanamide
CID 51906069
N-(3-acetylphenyl)-2-(3,4-dimethylphenoxy)propanamide
CID 17171686
2-[[3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]phenyl]methylsulfanyl]acetic acid
CID 119240884
2-[[3-[2-(oxan-4-yl)propanoylamino]phenyl]methylsulfanyl]acetic acid
CID 120687584
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3-acetylphenoxy)acetate
CID 7902922
methyl 3-[2-(4-acetylphenoxy)propanoylamino]benzoate
CID 17413178
3-[[3-(2-acetamidopropanoylamino)phenyl]methylsulfanyl]propanoic acid
CID 119241277

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(3-acetylphenoxy)propanoylamino]phenyl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[3-[2-(3-acetylphenoxy)propanoylamino]phenyl]methylsulfanyl]acetic acid (CID 119240910) is 2-[[3-[2-(3-acetylphenoxy)propanoylamino]phenyl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-[2-(3-acetylphenoxy)propanoylamino]phenyl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[3-[2-(3-acetylphenoxy)propanoylamino]phenyl]methylsulfanyl]acetic acid is CC(=O)c1cccc(OC(C)C(=O)Nc2cccc(CSCC(=O)O)c2)c1.
What is the InChIKey of 2-[[3-[2-(3-acetylphenoxy)propanoylamino]phenyl]methylsulfanyl]acetic acid?
The InChIKey is OMNBOTQNGIUMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-13(22)16-6-4-8-18(10-16)26-14(2)20(25)21-17-7-3-5-15(9-17)11-27-12-19(23)24/h3-10,14H,11-12H2,1-2H3,(H,21,25)(H,23,24).
What are the key properties of 2-[[3-[2-(3-acetylphenoxy)propanoylamino]phenyl]methylsulfanyl]acetic acid?
2-[[3-[2-(3-acetylphenoxy)propanoylamino]phenyl]methylsulfanyl]acetic acid has a molecular weight of 387.46 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(3-acetylphenoxy)propanoylamino]phenyl]methylsulfanyl]acetic acid is sourced from PubChem (CID 119240910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).