methyl 2-[[3-[3-(4-fluorophenyl)sulfanylpropanoylamino]benzoyl]amino]acetate

C19H19FN2O4S — CID 55962015

IUPACmethyl 2-[[3-[3-(4-fluorophenyl)sulfanylpropanoylamino]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cccc(NC(=O)CCSc2ccc(F)cc2)c1
InChIInChI=1S/C19H19FN2O4S/c1-26-18(24)12-21-19(25)13-3-2-4-15(11-13)22-17(23)9-10-27-16-7-5-14(20)6-8-16/h2-8,11H,9-10,12H2,1H3,(H,21,25)(H,22,23)
InChIKeyMLTSMMJMOZLPEL-UHFFFAOYSA-N
MW390.44 g/mol
LogP2.85
Rot. Bonds8

About methyl 2-[[3-[3-(4-fluorophenyl)sulfanylpropanoylamino]benzoyl]amino]acetate

methyl 2-[[3-[3-(4-fluorophenyl)sulfanylpropanoylamino]benzoyl]amino]acetate (PubChem CID 55962015) has the molecular formula C19H19FN2O4S and a molecular weight of 390.44 g/mol. Its IUPAC name is methyl 2-[[3-[3-(4-fluorophenyl)sulfanylpropanoylamino]benzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-[3-(4-fluorophenyl)sulfanylpropanoylamino]benzoyl]amino]acetate
PubChem CID55962015
Molecular FormulaC19H19FN2O4S
Molecular Weight390.44 g/mol
Exact Mass390.10
IUPAC Namemethyl 2-[[3-[3-(4-fluorophenyl)sulfanylpropanoylamino]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cccc(NC(=O)CCSc2ccc(F)cc2)c1
InChIInChI=1S/C19H19FN2O4S/c1-26-18(24)12-21-19(25)13-3-2-4-15(11-13)22-17(23)9-10-27-16-7-5-14(20)6-8-16/h2-8,11H,9-10,12H2,1H3,(H,21,25)(H,22,23)
InChIKeyMLTSMMJMOZLPEL-UHFFFAOYSA-N
XLogP2.85
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[3-(octanoylamino)benzoyl]amino]acetate
CID 60513877
methyl 2-[[4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]benzoyl]amino]acetate
CID 46421581
3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-N,N-dimethylbenzamide
CID 29331739
N-(3-acetylphenyl)-3-phenylsulfanylpropanamide
CID 1322631
N-(3,5-dimethylphenyl)-3-(4-fluorophenyl)sulfanylpropanamide
CID 7546514
methyl 2-[[3-[[2-(4-propoxyphenoxy)acetyl]amino]benzoyl]amino]acetate
CID 55750199
methyl 2-[[3-[[1-(3-fluorophenyl)cyclopentanecarbonyl]amino]benzoyl]amino]acetate
CID 60556072
methyl 2-[[3-[[2-[(2-iodobenzoyl)amino]acetyl]amino]benzoyl]amino]acetate
CID 55848356
methyl 2-[[3-[[2-(6-bromonaphthalen-2-yl)oxyacetyl]amino]benzoyl]amino]acetate
CID 55779558
3-(4-fluorophenyl)sulfanyl-N-(2-methoxyphenyl)propanamide
CID 30281645
N-(3-amino-4-fluorophenyl)-3-(4-fluorophenyl)sulfanylpropanamide
CID 29034872
methyl 2-[[4-[(4-fluorobenzoyl)amino]benzoyl]amino]acetate
CID 9049144

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[3-(4-fluorophenyl)sulfanylpropanoylamino]benzoyl]amino]acetate?
The IUPAC name of methyl 2-[[3-[3-(4-fluorophenyl)sulfanylpropanoylamino]benzoyl]amino]acetate (CID 55962015) is methyl 2-[[3-[3-(4-fluorophenyl)sulfanylpropanoylamino]benzoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[3-[3-(4-fluorophenyl)sulfanylpropanoylamino]benzoyl]amino]acetate?
The canonical SMILES for methyl 2-[[3-[3-(4-fluorophenyl)sulfanylpropanoylamino]benzoyl]amino]acetate is COC(=O)CNC(=O)c1cccc(NC(=O)CCSc2ccc(F)cc2)c1.
What is the InChIKey of methyl 2-[[3-[3-(4-fluorophenyl)sulfanylpropanoylamino]benzoyl]amino]acetate?
The InChIKey is MLTSMMJMOZLPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O4S/c1-26-18(24)12-21-19(25)13-3-2-4-15(11-13)22-17(23)9-10-27-16-7-5-14(20)6-8-16/h2-8,11H,9-10,12H2,1H3,(H,21,25)(H,22,23).
What are the key properties of methyl 2-[[3-[3-(4-fluorophenyl)sulfanylpropanoylamino]benzoyl]amino]acetate?
methyl 2-[[3-[3-(4-fluorophenyl)sulfanylpropanoylamino]benzoyl]amino]acetate has a molecular weight of 390.44 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[3-(4-fluorophenyl)sulfanylpropanoylamino]benzoyl]amino]acetate is sourced from PubChem (CID 55962015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).