[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate

C15H19FN2O5S — CID 8580306

IUPAC[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
SMILESCOc1ccc(C(=O)COC(=O)[C@H](CCSC)NC(N)=O)cc1F
InChIInChI=1S/C15H19FN2O5S/c1-22-13-4-3-9(7-10(13)16)12(19)8-23-14(20)11(5-6-24-2)18-15(17)21/h3-4,7,11H,5-6,8H2,1-2H3,(H3,17,18,21)/t11-/m0/s1
InChIKeyPEGCGUHWQQVKBA-NSHDSACASA-N
MW358.39 g/mol
LogP1.35
Rot. Bonds9

About [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate

[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate (PubChem CID 8580306) has the molecular formula C15H19FN2O5S and a molecular weight of 358.39 g/mol. Its IUPAC name is [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
PubChem CID8580306
Molecular FormulaC15H19FN2O5S
Molecular Weight358.39 g/mol
Exact Mass358.10
IUPAC Name[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
SMILESCOc1ccc(C(=O)COC(=O)[C@H](CCSC)NC(N)=O)cc1F
InChIInChI=1S/C15H19FN2O5S/c1-22-13-4-3-9(7-10(13)16)12(19)8-23-14(20)11(5-6-24-2)18-15(17)21/h3-4,7,11H,5-6,8H2,1-2H3,(H3,17,18,21)/t11-/m0/s1
InChIKeyPEGCGUHWQQVKBA-NSHDSACASA-N
XLogP1.35
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate with MolForge

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Related Compounds

[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55373794
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8580154
[2-(4-ethoxyphenyl)-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8580195
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2,2-diphenylacetate
CID 7542520
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 55926493
[2-(4-fluorophenyl)-2-oxoethyl] (2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 7570423
(3-fluoro-4-methoxyphenyl)methyl (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982860
4,4-difluoro-1-(3-fluoro-4-methoxyphenyl)butane-1,3-dione
CID 15484969
2-amino-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 23354759
(2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2190462
(2R)-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906100
(2R)-2-(carbamoylamino)-N-(3-chloro-4-methoxyphenyl)-4-methylsulfanylbutanamide
CID 2098066

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
The IUPAC name of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate (CID 8580306) is [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate.
What is the SMILES notation for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
The canonical SMILES for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate is COc1ccc(C(=O)COC(=O)[C@H](CCSC)NC(N)=O)cc1F.
What is the InChIKey of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
The InChIKey is PEGCGUHWQQVKBA-NSHDSACASA-N. The full InChI is InChI=1S/C15H19FN2O5S/c1-22-13-4-3-9(7-10(13)16)12(19)8-23-14(20)11(5-6-24-2)18-15(17)21/h3-4,7,11H,5-6,8H2,1-2H3,(H3,17,18,21)/t11-/m0/s1.
What are the key properties of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate has a molecular weight of 358.39 g/mol, XLogP of 1.35, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate is sourced from PubChem (CID 8580306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).