[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2-[(3-fluorobenzoyl)amino]acetate

C24H21FN2O4 — CID 8662521

IUPAC[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2-[(3-fluorobenzoyl)amino]acetate
SMILESCc1ccc(NC(=O)[C@@H](OC(=O)CNC(=O)c2cccc(F)c2)c2ccccc2)cc1
InChIInChI=1S/C24H21FN2O4/c1-16-10-12-20(13-11-16)27-24(30)22(17-6-3-2-4-7-17)31-21(28)15-26-23(29)18-8-5-9-19(25)14-18/h2-14,22H,15H2,1H3,(H,26,29)(H,27,30)/t22-/m0/s1
InChIKeyLVGCRXIEWVDRBY-QFIPXVFZSA-N
MW420.44 g/mol
LogP3.79
Rot. Bonds7

About [(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2-[(3-fluorobenzoyl)amino]acetate

[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2-[(3-fluorobenzoyl)amino]acetate (PubChem CID 8662521) has the molecular formula C24H21FN2O4 and a molecular weight of 420.44 g/mol. Its IUPAC name is [(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2-[(3-fluorobenzoyl)amino]acetate.

Molecular Properties

Compound Name[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2-[(3-fluorobenzoyl)amino]acetate
PubChem CID8662521
Molecular FormulaC24H21FN2O4
Molecular Weight420.44 g/mol
Exact Mass420.15
IUPAC Name[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2-[(3-fluorobenzoyl)amino]acetate
SMILESCc1ccc(NC(=O)[C@@H](OC(=O)CNC(=O)c2cccc(F)c2)c2ccccc2)cc1
InChIInChI=1S/C24H21FN2O4/c1-16-10-12-20(13-11-16)27-24(30)22(17-6-3-2-4-7-17)31-21(28)15-26-23(29)18-8-5-9-19(25)14-18/h2-14,22H,15H2,1H3,(H,26,29)(H,27,30)/t22-/m0/s1
InChIKeyLVGCRXIEWVDRBY-QFIPXVFZSA-N
XLogP3.79
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 9269936
[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 3-fluorobenzoate
CID 8612028
[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-benzamidoacetate
CID 2340275
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-(naphthalene-2-carbonylamino)acetate
CID 41071746
[2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-[(2,4-difluorobenzoyl)amino]acetate
CID 55376021
[2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-benzamidoacetate
CID 4104729
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 16536891
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363910
[(2S)-1-anilino-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363857
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2-[(3-fluorobenzoyl)amino]acetate
CID 2433202
[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] butanoate
CID 7796632
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363899

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2-[(3-fluorobenzoyl)amino]acetate?
The IUPAC name of [(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2-[(3-fluorobenzoyl)amino]acetate (CID 8662521) is [(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2-[(3-fluorobenzoyl)amino]acetate.
What is the SMILES notation for [(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2-[(3-fluorobenzoyl)amino]acetate?
The canonical SMILES for [(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2-[(3-fluorobenzoyl)amino]acetate is Cc1ccc(NC(=O)[C@@H](OC(=O)CNC(=O)c2cccc(F)c2)c2ccccc2)cc1.
What is the InChIKey of [(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2-[(3-fluorobenzoyl)amino]acetate?
The InChIKey is LVGCRXIEWVDRBY-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H21FN2O4/c1-16-10-12-20(13-11-16)27-24(30)22(17-6-3-2-4-7-17)31-21(28)15-26-23(29)18-8-5-9-19(25)14-18/h2-14,22H,15H2,1H3,(H,26,29)(H,27,30)/t22-/m0/s1.
What are the key properties of [(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2-[(3-fluorobenzoyl)amino]acetate?
[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2-[(3-fluorobenzoyl)amino]acetate has a molecular weight of 420.44 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2-[(3-fluorobenzoyl)amino]acetate is sourced from PubChem (CID 8662521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).