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

C17H21NO5 — CID 126483243

IUPAC1-O-methyl 4-O-[(2R)-2-(2-methylpropanoylamino)-2-phenylethyl] (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OC[C@H](NC(=O)C(C)C)c1ccccc1
InChIInChI=1S/C17H21NO5/c1-12(2)17(21)18-14(13-7-5-4-6-8-13)11-23-16(20)10-9-15(19)22-3/h4-10,12,14H,11H2,1-3H3,(H,18,21)/b10-9+/t14-/m0/s1
InChIKeyODQZWXBVPOBHRB-HBWSCVEGSA-N
MW319.36 g/mol
LogP1.77
Rot. Bonds7

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

1-O-methyl 4-O-[(2R)-2-(2-methylpropanoylamino)-2-phenylethyl] (E)-but-2-enedioate (PubChem CID 126483243) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is 1-O-methyl 4-O-[(2R)-2-(2-methylpropanoylamino)-2-phenylethyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-[(2R)-2-(2-methylpropanoylamino)-2-phenylethyl] (E)-but-2-enedioate
PubChem CID126483243
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name1-O-methyl 4-O-[(2R)-2-(2-methylpropanoylamino)-2-phenylethyl] (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OC[C@H](NC(=O)C(C)C)c1ccccc1
InChIInChI=1S/C17H21NO5/c1-12(2)17(21)18-14(13-7-5-4-6-8-13)11-23-16(20)10-9-15(19)22-3/h4-10,12,14H,11H2,1-3H3,(H,18,21)/b10-9+/t14-/m0/s1
InChIKeyODQZWXBVPOBHRB-HBWSCVEGSA-N
XLogP1.77
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.77
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-[(2R)-2-(2-methylpropanoylamino)-2-phenylethyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 126483096
1-O-methyl 4-O-[(2S)-2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate
CID 126492389
4-O-[(2R)-2-benzamido-2-phenylethyl] 1-O-methyl (E)-but-2-enedioate
CID 126492372
1-O-ethyl 4-O-[(2R)-2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate
CID 126492381
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
4-O-(2-hydroxy-3-phenylpropyl) 1-O-methyl but-2-enedioate
CID 54428904
1-O-[(2R)-2-benzamido-2-phenylethyl] 4-O-propan-2-yl (E)-but-2-enedioate;1-O-[(2R)-2-(cyclohexanecarbonylamino)-2-phenylethyl] 4-O-propan-2-yl (E)-but-2-enedioate;1-O-[(2R)-2-(2,2-dimethylpropanoylamino)-2-phenylethyl] 4-O-propan-2-yl (E)-but-2-enedioate;1-O-[(2R)-2-(2-methylpropanoylamino)-2-phenylethyl] 4-O-propan-2-yl (E)-but-2-enedioate;1-O-[(2R)-2-phenyl-2-(propanoylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 161113564
bis[(2R)-2-(benzylsulfonylamino)-2-phenylethyl] (E)-but-2-enedioate
CID 126492735
1-O-[2-(2,2-dimethylpropylsulfonylamino)-2-phenylethyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 126491760
(2-methoxy-1-phenylethyl)carbamic acid
CID 69063915
1-O-(2-hydroxypropyl) 4-O-(1-phenylethyl) (Z)-but-2-enedioate
CID 67579061

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-[(2R)-2-(2-methylpropanoylamino)-2-phenylethyl] (E)-but-2-enedioate?
The IUPAC name of 1-O-methyl 4-O-[(2R)-2-(2-methylpropanoylamino)-2-phenylethyl] (E)-but-2-enedioate (CID 126483243) is 1-O-methyl 4-O-[(2R)-2-(2-methylpropanoylamino)-2-phenylethyl] (E)-but-2-enedioate.
What is the SMILES notation for 1-O-methyl 4-O-[(2R)-2-(2-methylpropanoylamino)-2-phenylethyl] (E)-but-2-enedioate?
The canonical SMILES for 1-O-methyl 4-O-[(2R)-2-(2-methylpropanoylamino)-2-phenylethyl] (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OC[C@H](NC(=O)C(C)C)c1ccccc1.
What is the InChIKey of 1-O-methyl 4-O-[(2R)-2-(2-methylpropanoylamino)-2-phenylethyl] (E)-but-2-enedioate?
The InChIKey is ODQZWXBVPOBHRB-HBWSCVEGSA-N. The full InChI is InChI=1S/C17H21NO5/c1-12(2)17(21)18-14(13-7-5-4-6-8-13)11-23-16(20)10-9-15(19)22-3/h4-10,12,14H,11H2,1-3H3,(H,18,21)/b10-9+/t14-/m0/s1.
What are the key properties of 1-O-methyl 4-O-[(2R)-2-(2-methylpropanoylamino)-2-phenylethyl] (E)-but-2-enedioate?
1-O-methyl 4-O-[(2R)-2-(2-methylpropanoylamino)-2-phenylethyl] (E)-but-2-enedioate has a molecular weight of 319.36 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-[(2R)-2-(2-methylpropanoylamino)-2-phenylethyl] (E)-but-2-enedioate is sourced from PubChem (CID 126483243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).