methyl (2R,3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-phenylhexanoate

C23H24N2O4 — CID 134918018

IUPACmethyl (2R,3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-phenylhexanoate
SMILESCCC[C@H](CC(=O)NC(=O)c1ccccc1)[C@@](C#N)(C(=O)OC)c1ccccc1
InChIInChI=1S/C23H24N2O4/c1-3-10-19(15-20(26)25-21(27)17-11-6-4-7-12-17)23(16-24,22(28)29-2)18-13-8-5-9-14-18/h4-9,11-14,19H,3,10,15H2,1-2H3,(H,25,26,27)/t19-,23+/m1/s1
InChIKeyOSZVGMUUQILFSG-XXBNENTESA-N
MW392.46 g/mol
LogP3.38
Rot. Bonds8

About methyl (2R,3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-phenylhexanoate

methyl (2R,3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-phenylhexanoate (PubChem CID 134918018) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is methyl (2R,3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-phenylhexanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-phenylhexanoate
PubChem CID134918018
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Namemethyl (2R,3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-phenylhexanoate
SMILESCCC[C@H](CC(=O)NC(=O)c1ccccc1)[C@@](C#N)(C(=O)OC)c1ccccc1
InChIInChI=1S/C23H24N2O4/c1-3-10-19(15-20(26)25-21(27)17-11-6-4-7-12-17)23(16-24,22(28)29-2)18-13-8-5-9-14-18/h4-9,11-14,19H,3,10,15H2,1-2H3,(H,25,26,27)/t19-,23+/m1/s1
InChIKeyOSZVGMUUQILFSG-XXBNENTESA-N
XLogP3.38
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-cyano-3-methyl-2-phenylbutanoate
CID 141339587
methyl (2S)-2-cyano-2-phenylbutanoate
CID 12851218
ethyl (3S)-5-benzamido-2-(benzylamino)-2-cyano-5-oxo-3-phenylpentanoate
CID 135000412
N-(3,3-diphenylpropanoyl)benzamide
CID 101440172
methyl 3-benzamido-3-oxopropanoate
CID 11345054
N-[(3R)-4,4-dicyano-3-[dimethyl(prop-2-enyl)silyl]butanoyl]benzamide
CID 102574380
N-[4-oxo-4-(pentan-2-ylamino)butan-2-yl]benzamide
CID 24639425
methyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpentanoate
CID 134873018
N-[(3S)-3-cyano-3-cyclopropylpropanoyl]benzamide
CID 134999989
dimethyl (2R,3R)-2,3-dicyano-2,3-bis(4-methylphenyl)butanedioate
CID 170847975
methyl 3-cyano-2-hydroxy-2-phenylpropanoate
CID 131858436
methyl (2S)-2-benzamido-2-methylpentanoate
CID 141268711

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-phenylhexanoate?
The IUPAC name of methyl (2R,3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-phenylhexanoate (CID 134918018) is methyl (2R,3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-phenylhexanoate.
What is the SMILES notation for methyl (2R,3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-phenylhexanoate?
The canonical SMILES for methyl (2R,3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-phenylhexanoate is CCC[C@H](CC(=O)NC(=O)c1ccccc1)[C@@](C#N)(C(=O)OC)c1ccccc1.
What is the InChIKey of methyl (2R,3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-phenylhexanoate?
The InChIKey is OSZVGMUUQILFSG-XXBNENTESA-N. The full InChI is InChI=1S/C23H24N2O4/c1-3-10-19(15-20(26)25-21(27)17-11-6-4-7-12-17)23(16-24,22(28)29-2)18-13-8-5-9-14-18/h4-9,11-14,19H,3,10,15H2,1-2H3,(H,25,26,27)/t19-,23+/m1/s1.
What are the key properties of methyl (2R,3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-phenylhexanoate?
methyl (2R,3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-phenylhexanoate has a molecular weight of 392.46 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-phenylhexanoate is sourced from PubChem (CID 134918018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).