[2-(3-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate

C21H23FN2O4 — CID 7573318

IUPAC[2-(3-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
SMILESCc1ccccc1C(=O)N[C@H](C(=O)OCC(=O)Nc1cccc(F)c1)C(C)C
InChIInChI=1S/C21H23FN2O4/c1-13(2)19(24-20(26)17-10-5-4-7-14(17)3)21(27)28-12-18(25)23-16-9-6-8-15(22)11-16/h4-11,13,19H,12H2,1-3H3,(H,23,25)(H,24,26)/t19-/m0/s1
InChIKeyIMAPPFHXFFWPRK-IBGZPJMESA-N
MW386.42 g/mol
LogP3.07
Rot. Bonds7

About [2-(3-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate

[2-(3-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate (PubChem CID 7573318) has the molecular formula C21H23FN2O4 and a molecular weight of 386.42 g/mol. Its IUPAC name is [2-(3-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate.

Molecular Properties

Compound Name[2-(3-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
PubChem CID7573318
Molecular FormulaC21H23FN2O4
Molecular Weight386.42 g/mol
Exact Mass386.16
IUPAC Name[2-(3-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
SMILESCc1ccccc1C(=O)N[C@H](C(=O)OCC(=O)Nc1cccc(F)c1)C(C)C
InChIInChI=1S/C21H23FN2O4/c1-13(2)19(24-20(26)17-10-5-4-7-14(17)3)21(27)28-12-18(25)23-16-9-6-8-15(22)11-16/h4-11,13,19H,12H2,1-3H3,(H,23,25)(H,24,26)/t19-/m0/s1
InChIKeyIMAPPFHXFFWPRK-IBGZPJMESA-N
XLogP3.07
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-(3-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate with MolForge

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Related Compounds

[2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 8848655
[2-(3-methylanilino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 78728934
[2-(3-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616777
[2-(2-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 8848617
[2-(4-methylsulfonylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 55936756
[2-(3-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 7533492
[2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 7567377
[2-(3-fluoroanilino)-2-oxoethyl] (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoate
CID 55927157
[2-(3-methylanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 78605042
[2-(2-chloroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 7573284
[2-(4-methylanilino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 78728936
[2-(3-methylanilino)-2-oxoethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
CID 7568713

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate?
The IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate (CID 7573318) is [2-(3-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate.
What is the SMILES notation for [2-(3-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate?
The canonical SMILES for [2-(3-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate is Cc1ccccc1C(=O)N[C@H](C(=O)OCC(=O)Nc1cccc(F)c1)C(C)C.
What is the InChIKey of [2-(3-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate?
The InChIKey is IMAPPFHXFFWPRK-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23FN2O4/c1-13(2)19(24-20(26)17-10-5-4-7-14(17)3)21(27)28-12-18(25)23-16-9-6-8-15(22)11-16/h4-11,13,19H,12H2,1-3H3,(H,23,25)(H,24,26)/t19-/m0/s1.
What are the key properties of [2-(3-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate?
[2-(3-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate has a molecular weight of 386.42 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate is sourced from PubChem (CID 7573318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).