[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] (2S)-2-benzamidopropanoate

C25H24N2O4 — CID 8753163

IUPAC[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] (2S)-2-benzamidopropanoate
SMILESCc1ccc(NC(=O)[C@H](OC(=O)[C@H](C)NC(=O)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H24N2O4/c1-17-13-15-21(16-14-17)27-24(29)22(19-9-5-3-6-10-19)31-25(30)18(2)26-23(28)20-11-7-4-8-12-20/h3-16,18,22H,1-2H3,(H,26,28)(H,27,29)/t18-,22+/m0/s1
InChIKeyXDJXRRNNGKQPCX-PGRDOPGGSA-N
MW416.48 g/mol
LogP4.04
Rot. Bonds7

About [(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] (2S)-2-benzamidopropanoate

[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] (2S)-2-benzamidopropanoate (PubChem CID 8753163) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is [(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] (2S)-2-benzamidopropanoate.

Molecular Properties

Compound Name[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] (2S)-2-benzamidopropanoate
PubChem CID8753163
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Name[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] (2S)-2-benzamidopropanoate
SMILESCc1ccc(NC(=O)[C@H](OC(=O)[C@H](C)NC(=O)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H24N2O4/c1-17-13-15-21(16-14-17)27-24(29)22(19-9-5-3-6-10-19)31-25(30)18(2)26-23(28)20-11-7-4-8-12-20/h3-16,18,22H,1-2H3,(H,26,28)(H,27,29)/t18-,22+/m0/s1
InChIKeyXDJXRRNNGKQPCX-PGRDOPGGSA-N
XLogP4.04
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate
CID 7571934
N-[(2S,3S)-3-methyl-1-(4-methylanilino)-1-oxopentan-2-yl]benzamide
CID 9138580
ethyl 2-[[4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]benzoyl]amino]propanoate
CID 119806767
[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 3-fluorobenzoate
CID 8612028
1-O-methyl 2-O-[2-(4-methylanilino)-2-oxo-1-phenylethyl] benzene-1,2-dicarboxylate
CID 56506522
[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] butanoate
CID 7796632
[(1R)-2-oxo-1,2-diphenylethyl] 4-[(4-methylbenzoyl)amino]benzoate
CID 126189341
[(2R)-1-anilino-1-oxopropan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate
CID 7563942
N-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]benzamide
CID 24639209
methyl (2S)-2-benzamidopropanoate
CID 6364617
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887741
N-[(1S)-3-(4-methylanilino)-3-oxo-1-phenylpropyl]benzamide
CID 7899822

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] (2S)-2-benzamidopropanoate?
The IUPAC name of [(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] (2S)-2-benzamidopropanoate (CID 8753163) is [(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] (2S)-2-benzamidopropanoate.
What is the SMILES notation for [(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] (2S)-2-benzamidopropanoate?
The canonical SMILES for [(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] (2S)-2-benzamidopropanoate is Cc1ccc(NC(=O)[C@H](OC(=O)[C@H](C)NC(=O)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] (2S)-2-benzamidopropanoate?
The InChIKey is XDJXRRNNGKQPCX-PGRDOPGGSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-17-13-15-21(16-14-17)27-24(29)22(19-9-5-3-6-10-19)31-25(30)18(2)26-23(28)20-11-7-4-8-12-20/h3-16,18,22H,1-2H3,(H,26,28)(H,27,29)/t18-,22+/m0/s1.
What are the key properties of [(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] (2S)-2-benzamidopropanoate?
[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] (2S)-2-benzamidopropanoate has a molecular weight of 416.48 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] (2S)-2-benzamidopropanoate is sourced from PubChem (CID 8753163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).