[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate

C21H23FN2O4 — CID 9387017

IUPAC[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
SMILESCc1ccc(NC(=O)CN(C)C(=O)[C@H](C)OC(=O)c2ccc(C)c(F)c2)cc1
InChIInChI=1S/C21H23FN2O4/c1-13-5-9-17(10-6-13)23-19(25)12-24(4)20(26)15(3)28-21(27)16-8-7-14(2)18(22)11-16/h5-11,15H,12H2,1-4H3,(H,23,25)/t15-/m0/s1
InChIKeyJCIJEBFWCWYKIW-HNNXBMFYSA-N
MW386.42 g/mol
LogP3.08
Rot. Bonds6

About [(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate

[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate (PubChem CID 9387017) has the molecular formula C21H23FN2O4 and a molecular weight of 386.42 g/mol. Its IUPAC name is [(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate.

Molecular Properties

Compound Name[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
PubChem CID9387017
Molecular FormulaC21H23FN2O4
Molecular Weight386.42 g/mol
Exact Mass386.16
IUPAC Name[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
SMILESCc1ccc(NC(=O)CN(C)C(=O)[C@H](C)OC(=O)c2ccc(C)c(F)c2)cc1
InChIInChI=1S/C21H23FN2O4/c1-13-5-9-17(10-6-13)23-19(25)12-24(4)20(26)15(3)28-21(27)16-8-7-14(2)18(22)11-16/h5-11,15H,12H2,1-4H3,(H,23,25)/t15-/m0/s1
InChIKeyJCIJEBFWCWYKIW-HNNXBMFYSA-N
XLogP3.08
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate?
The IUPAC name of [(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate (CID 9387017) is [(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate.
What is the SMILES notation for [(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate?
The canonical SMILES for [(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate is Cc1ccc(NC(=O)CN(C)C(=O)[C@H](C)OC(=O)c2ccc(C)c(F)c2)cc1.
What is the InChIKey of [(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate?
The InChIKey is JCIJEBFWCWYKIW-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23FN2O4/c1-13-5-9-17(10-6-13)23-19(25)12-24(4)20(26)15(3)28-21(27)16-8-7-14(2)18(22)11-16/h5-11,15H,12H2,1-4H3,(H,23,25)/t15-/m0/s1.
What are the key properties of [(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate?
[(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate has a molecular weight of 386.42 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate is sourced from PubChem (CID 9387017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).