methyl 2-[(4-fluorobenzoyl)amino]-3-(4-fluorobenzoyl)sulfanylpropanoate

C18H15F2NO4S — CID 531403

IUPACmethyl 2-[(4-fluorobenzoyl)amino]-3-(4-fluorobenzoyl)sulfanylpropanoate
SMILESCOC(=O)C(CSC(=O)c1ccc(F)cc1)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C18H15F2NO4S/c1-25-17(23)15(21-16(22)11-2-6-13(19)7-3-11)10-26-18(24)12-4-8-14(20)9-5-12/h2-9,15H,10H2,1H3,(H,21,22)
InChIKeyJQBGTFYUBVJNAH-UHFFFAOYSA-N
MW379.38 g/mol
LogP2.81
Rot. Bonds6

About methyl 2-[(4-fluorobenzoyl)amino]-3-(4-fluorobenzoyl)sulfanylpropanoate

methyl 2-[(4-fluorobenzoyl)amino]-3-(4-fluorobenzoyl)sulfanylpropanoate (PubChem CID 531403) has the molecular formula C18H15F2NO4S and a molecular weight of 379.38 g/mol. Its IUPAC name is methyl 2-[(4-fluorobenzoyl)amino]-3-(4-fluorobenzoyl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(4-fluorobenzoyl)amino]-3-(4-fluorobenzoyl)sulfanylpropanoate
PubChem CID531403
Molecular FormulaC18H15F2NO4S
Molecular Weight379.38 g/mol
Exact Mass379.07
IUPAC Namemethyl 2-[(4-fluorobenzoyl)amino]-3-(4-fluorobenzoyl)sulfanylpropanoate
SMILESCOC(=O)C(CSC(=O)c1ccc(F)cc1)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C18H15F2NO4S/c1-25-17(23)15(21-16(22)11-2-6-13(19)7-3-11)10-26-18(24)12-4-8-14(20)9-5-12/h2-9,15H,10H2,1H3,(H,21,22)
InChIKeyJQBGTFYUBVJNAH-UHFFFAOYSA-N
XLogP2.81
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(4-fluorobenzoyl)amino]-4-methylpentanoate
CID 2915918
methyl 2-[(4-aminobenzoyl)amino]-3-methylsulfanylpropanoate
CID 20624141
methyl 2-[(4-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531401
methyl 2-[(2,3,4-trifluorobenzoyl)amino]-3-(2,3,4-trifluorobenzoyl)sulfanylpropanoate
CID 531428
methyl (2R)-3-(2,2-dimethylpropanoylsulfanyl)-2-[(4-phenylbenzoyl)amino]propanoate
CID 71535261
2-[(4-fluorobenzoyl)amino]-4-methoxybutanoic acid
CID 62478213
methyl 3-benzoylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 75079457
methyl (2S)-2-[(4-cyclopenta-2,4-dien-1-ylbenzoyl)amino]-3-[[(2S)-2-[(4-cyclopenta-2,4-dien-1-ylbenzoyl)amino]-3-methoxy-3-oxopropyl]disulfanyl]propanoate
CID 102523689
methyl (2S)-3-[(2-amino-2-oxoethyl)disulfanyl]-2-benzamidopropanoate
CID 132564669
methyl (2S)-2-[[4-[2-(4-aminophenyl)ethynyl]benzoyl]amino]butanoate
CID 89042744
1-(2-benzamido-3-ethoxy-3-oxopropyl)sulfanylcarbonyl-4-[[hydroxy(oxido)azaniumyl]oxymethyl]benzene
CID 163180035
methyl (2S)-2-[[2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-3-hydroxypropanoate
CID 9277860

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-fluorobenzoyl)amino]-3-(4-fluorobenzoyl)sulfanylpropanoate?
The IUPAC name of methyl 2-[(4-fluorobenzoyl)amino]-3-(4-fluorobenzoyl)sulfanylpropanoate (CID 531403) is methyl 2-[(4-fluorobenzoyl)amino]-3-(4-fluorobenzoyl)sulfanylpropanoate.
What is the SMILES notation for methyl 2-[(4-fluorobenzoyl)amino]-3-(4-fluorobenzoyl)sulfanylpropanoate?
The canonical SMILES for methyl 2-[(4-fluorobenzoyl)amino]-3-(4-fluorobenzoyl)sulfanylpropanoate is COC(=O)C(CSC(=O)c1ccc(F)cc1)NC(=O)c1ccc(F)cc1.
What is the InChIKey of methyl 2-[(4-fluorobenzoyl)amino]-3-(4-fluorobenzoyl)sulfanylpropanoate?
The InChIKey is JQBGTFYUBVJNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2NO4S/c1-25-17(23)15(21-16(22)11-2-6-13(19)7-3-11)10-26-18(24)12-4-8-14(20)9-5-12/h2-9,15H,10H2,1H3,(H,21,22).
What are the key properties of methyl 2-[(4-fluorobenzoyl)amino]-3-(4-fluorobenzoyl)sulfanylpropanoate?
methyl 2-[(4-fluorobenzoyl)amino]-3-(4-fluorobenzoyl)sulfanylpropanoate has a molecular weight of 379.38 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-fluorobenzoyl)amino]-3-(4-fluorobenzoyl)sulfanylpropanoate is sourced from PubChem (CID 531403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).