1-O-methyl 4-O-[(2S)-2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate

C16H19NO5 — CID 126492389

IUPAC1-O-methyl 4-O-[(2S)-2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate
SMILESCCC(=O)N[C@H](COC(=O)/C=C/C(=O)OC)c1ccccc1
InChIInChI=1S/C16H19NO5/c1-3-14(18)17-13(12-7-5-4-6-8-12)11-22-16(20)10-9-15(19)21-2/h4-10,13H,3,11H2,1-2H3,(H,17,18)/b10-9+/t13-/m1/s1
InChIKeyWJCUUEWPSORHBI-WTNCMQEWSA-N
MW305.33 g/mol
LogP1.53
Rot. Bonds7

About 1-O-methyl 4-O-[(2S)-2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate

1-O-methyl 4-O-[(2S)-2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate (PubChem CID 126492389) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is 1-O-methyl 4-O-[(2S)-2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-[(2S)-2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate
PubChem CID126492389
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name1-O-methyl 4-O-[(2S)-2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate
SMILESCCC(=O)N[C@H](COC(=O)/C=C/C(=O)OC)c1ccccc1
InChIInChI=1S/C16H19NO5/c1-3-14(18)17-13(12-7-5-4-6-8-12)11-22-16(20)10-9-15(19)21-2/h4-10,13H,3,11H2,1-2H3,(H,17,18)/b10-9+/t13-/m1/s1
InChIKeyWJCUUEWPSORHBI-WTNCMQEWSA-N
XLogP1.53
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-O-methyl 4-O-[(2S)-2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[(2R)-2-benzamido-2-phenylethyl] 1-O-methyl (E)-but-2-enedioate
CID 126492372
1-O-methyl 4-O-[(2R)-2-(2-methylpropanoylamino)-2-phenylethyl] (E)-but-2-enedioate
CID 126483243
1-O-[(2R)-2-(2-methylpropanoylamino)-2-phenylethyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 126483096
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
bis[(2R)-2-(benzylsulfonylamino)-2-phenylethyl] (E)-but-2-enedioate
CID 126492735
(2-methoxy-1-phenylethyl)carbamic acid
CID 69063915
N-[(1S)-1,3-diphenylpropyl]propanamide
CID 138984444
[(2R)-2-(ethoxycarbonylamino)-2-phenylethyl] ethyl carbonate
CID 102239022
ethyl (E)-4-oxo-4-(1-phenylpropylcarbamothioylamino)but-2-enoate
CID 43911865

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-[(2S)-2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate?
The IUPAC name of 1-O-methyl 4-O-[(2S)-2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate (CID 126492389) is 1-O-methyl 4-O-[(2S)-2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate.
What is the SMILES notation for 1-O-methyl 4-O-[(2S)-2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate?
The canonical SMILES for 1-O-methyl 4-O-[(2S)-2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate is CCC(=O)N[C@H](COC(=O)/C=C/C(=O)OC)c1ccccc1.
What is the InChIKey of 1-O-methyl 4-O-[(2S)-2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate?
The InChIKey is WJCUUEWPSORHBI-WTNCMQEWSA-N. The full InChI is InChI=1S/C16H19NO5/c1-3-14(18)17-13(12-7-5-4-6-8-12)11-22-16(20)10-9-15(19)21-2/h4-10,13H,3,11H2,1-2H3,(H,17,18)/b10-9+/t13-/m1/s1.
What are the key properties of 1-O-methyl 4-O-[(2S)-2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate?
1-O-methyl 4-O-[(2S)-2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate has a molecular weight of 305.33 g/mol, XLogP of 1.53, 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-[(2S)-2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate is sourced from PubChem (CID 126492389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).