4-O-[(2R)-2-benzamido-2-phenylethyl] 1-O-methyl (E)-but-2-enedioate

C20H19NO5 — CID 126492372

IUPAC4-O-[(2R)-2-benzamido-2-phenylethyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OC[C@H](NC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H19NO5/c1-25-18(22)12-13-19(23)26-14-17(15-8-4-2-5-9-15)21-20(24)16-10-6-3-7-11-16/h2-13,17H,14H2,1H3,(H,21,24)/b13-12+/t17-/m0/s1
InChIKeyMNXLFGHXJMCYNQ-UJGDBWEASA-N
MW353.37 g/mol
LogP2.43
Rot. Bonds7

About 4-O-[(2R)-2-benzamido-2-phenylethyl] 1-O-methyl (E)-but-2-enedioate

4-O-[(2R)-2-benzamido-2-phenylethyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 126492372) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is 4-O-[(2R)-2-benzamido-2-phenylethyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[(2R)-2-benzamido-2-phenylethyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID126492372
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Name4-O-[(2R)-2-benzamido-2-phenylethyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OC[C@H](NC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H19NO5/c1-25-18(22)12-13-19(23)26-14-17(15-8-4-2-5-9-15)21-20(24)16-10-6-3-7-11-16/h2-13,17H,14H2,1H3,(H,21,24)/b13-12+/t17-/m0/s1
InChIKeyMNXLFGHXJMCYNQ-UJGDBWEASA-N
XLogP2.43
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-O-methyl 4-O-[(2S)-2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate
CID 126492389
1-O-methyl 4-O-[(2R)-2-(2-methylpropanoylamino)-2-phenylethyl] (E)-but-2-enedioate
CID 126483243
1-O-ethyl 4-O-[(2R)-2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate
CID 126492381
N-[(1R)-2-(methoxymethoxy)-1-phenylethyl]benzamide
CID 101131484
1-O-[(2R)-2-(2-methylpropanoylamino)-2-phenylethyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 126483096
1-O-[(2S)-2-phenyl-2-(propanoylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 126492397
4-O-[(2S)-2-acetamido-2-phenylethyl] 1-O-ethyl (E)-but-2-enedioate;4-O-[(2S)-2-acetamido-2-phenylethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[(2S)-2-benzamido-2-phenylethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[(2S)-2-(cyclohexanecarbonylamino)-2-phenylethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[(2S)-2-(2,2-dimethylpropanoylamino)-2-phenylethyl] 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-[(2S)-2-(2-methylpropanoylamino)-2-phenylethyl] (E)-but-2-enedioate;1-O-methyl 4-O-[(2S)-2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate
CID 159334070
3-benzamido-3-phenylpropanoic acid
CID 2834576
N-(2-hydroxy-1-phenylethyl)benzamide
CID 14150746
(3S)-3-benzamido-3-phenylpropanoic acid
CID 788098
4-O-[2-(2-benzoylhydrazinyl)ethyl] 1-O-methyl but-2-enedioate
CID 123909137
N-(3-methyl-1-phenylbutyl)benzamide
CID 46770250

Frequently Asked Questions

What is the IUPAC name of 4-O-[(2R)-2-benzamido-2-phenylethyl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[(2R)-2-benzamido-2-phenylethyl] 1-O-methyl (E)-but-2-enedioate (CID 126492372) is 4-O-[(2R)-2-benzamido-2-phenylethyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[(2R)-2-benzamido-2-phenylethyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[(2R)-2-benzamido-2-phenylethyl] 1-O-methyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OC[C@H](NC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 4-O-[(2R)-2-benzamido-2-phenylethyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is MNXLFGHXJMCYNQ-UJGDBWEASA-N. The full InChI is InChI=1S/C20H19NO5/c1-25-18(22)12-13-19(23)26-14-17(15-8-4-2-5-9-15)21-20(24)16-10-6-3-7-11-16/h2-13,17H,14H2,1H3,(H,21,24)/b13-12+/t17-/m0/s1.
What are the key properties of 4-O-[(2R)-2-benzamido-2-phenylethyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[(2R)-2-benzamido-2-phenylethyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 353.37 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(2R)-2-benzamido-2-phenylethyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 126492372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).