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

C18H23NO5 — CID 126492397

IUPAC1-O-[(2S)-2-phenyl-2-(propanoylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate
SMILESCCC(=O)N[C@H](COC(=O)/C=C/C(=O)OC(C)C)c1ccccc1
InChIInChI=1S/C18H23NO5/c1-4-16(20)19-15(14-8-6-5-7-9-14)12-23-17(21)10-11-18(22)24-13(2)3/h5-11,13,15H,4,12H2,1-3H3,(H,19,20)/b11-10+/t15-/m1/s1
InChIKeyWGHMRFQOKXZFKM-AUECHBEKSA-N
MW333.38 g/mol
LogP2.30
Rot. Bonds8

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

1-O-[(2S)-2-phenyl-2-(propanoylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate (PubChem CID 126492397) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is 1-O-[(2S)-2-phenyl-2-(propanoylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-[(2S)-2-phenyl-2-(propanoylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate
PubChem CID126492397
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name1-O-[(2S)-2-phenyl-2-(propanoylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate
SMILESCCC(=O)N[C@H](COC(=O)/C=C/C(=O)OC(C)C)c1ccccc1
InChIInChI=1S/C18H23NO5/c1-4-16(20)19-15(14-8-6-5-7-9-14)12-23-17(21)10-11-18(22)24-13(2)3/h5-11,13,15H,4,12H2,1-3H3,(H,19,20)/b11-10+/t15-/m1/s1
InChIKeyWGHMRFQOKXZFKM-AUECHBEKSA-N
XLogP2.30
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.30
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-ethyl 4-O-[(2R)-2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate
CID 126492381
1-O-[(2R)-2-(2-methylpropanoylamino)-2-phenylethyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 126483096
1-O-[(2S)-2-(propanoylamino)propyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 126492299
1-O-[2-(2,2-dimethylpropylsulfonylamino)-2-phenylethyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 126491760
1-O-methyl 4-O-[(2R)-2-(2-methylpropanoylamino)-2-phenylethyl] (E)-but-2-enedioate
CID 126483243
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
4-O-[(2R)-2-benzamido-2-phenylethyl] 1-O-methyl (E)-but-2-enedioate
CID 126492372
1-O-[2-(cyclohexylmethylsulfonylamino)-2-phenylethyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 126491747
1-O-(2-acetamido-2-phenylethyl) 4-O-propan-2-yl (E)-but-2-enedioate;4-O-(2-benzamido-2-phenylethyl) 1-O-ethyl (E)-but-2-enedioate;4-O-[2-(cyclohexanecarbonylamino)-2-phenylethyl] 1-O-ethyl (E)-but-2-enedioate;4-O-[2-(2,2-dimethylpropanoylamino)-2-phenylethyl] 1-O-ethyl (E)-but-2-enedioate;1-O-ethyl 4-O-[2-(2-methylpropanoylamino)-2-phenylethyl] (E)-but-2-enedioate;1-O-ethyl 4-O-[2-phenyl-2-(propanoylamino)ethyl] (E)-but-2-enedioate
CID 157167527
1-O-(2-methylpropyl) 4-O-(1-phenylpropyl) (E)-but-2-enedioate
CID 91721891
1-O-[2-(benzenesulfonamido)propyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 126491717

Frequently Asked Questions

What is the IUPAC name of 1-O-[(2S)-2-phenyl-2-(propanoylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate?
The IUPAC name of 1-O-[(2S)-2-phenyl-2-(propanoylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate (CID 126492397) is 1-O-[(2S)-2-phenyl-2-(propanoylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate.
What is the SMILES notation for 1-O-[(2S)-2-phenyl-2-(propanoylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate?
The canonical SMILES for 1-O-[(2S)-2-phenyl-2-(propanoylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate is CCC(=O)N[C@H](COC(=O)/C=C/C(=O)OC(C)C)c1ccccc1.
What is the InChIKey of 1-O-[(2S)-2-phenyl-2-(propanoylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate?
The InChIKey is WGHMRFQOKXZFKM-AUECHBEKSA-N. The full InChI is InChI=1S/C18H23NO5/c1-4-16(20)19-15(14-8-6-5-7-9-14)12-23-17(21)10-11-18(22)24-13(2)3/h5-11,13,15H,4,12H2,1-3H3,(H,19,20)/b11-10+/t15-/m1/s1.
What are the key properties of 1-O-[(2S)-2-phenyl-2-(propanoylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate?
1-O-[(2S)-2-phenyl-2-(propanoylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate has a molecular weight of 333.38 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(2S)-2-phenyl-2-(propanoylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate is sourced from PubChem (CID 126492397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).