diethyl (2R)-2-[[(E)-4-oxo-4-phenylbut-2-enoyl]amino]butanedioate

C18H21NO6 — CID 14877450

IUPACdiethyl (2R)-2-[[(E)-4-oxo-4-phenylbut-2-enoyl]amino]butanedioate
SMILESCCOC(=O)C[C@@H](NC(=O)/C=C/C(=O)c1ccccc1)C(=O)OCC
InChIInChI=1S/C18H21NO6/c1-3-24-17(22)12-14(18(23)25-4-2)19-16(21)11-10-15(20)13-8-6-5-7-9-13/h5-11,14H,3-4,12H2,1-2H3,(H,19,21)/b11-10+/t14-/m1/s1
InChIKeyVPSADBSJMVWAPZ-PLSXKVAHSA-N
MW347.37 g/mol
LogP1.43
Rot. Bonds9

About diethyl (2R)-2-[[(E)-4-oxo-4-phenylbut-2-enoyl]amino]butanedioate

diethyl (2R)-2-[[(E)-4-oxo-4-phenylbut-2-enoyl]amino]butanedioate (PubChem CID 14877450) has the molecular formula C18H21NO6 and a molecular weight of 347.37 g/mol. Its IUPAC name is diethyl (2R)-2-[[(E)-4-oxo-4-phenylbut-2-enoyl]amino]butanedioate.

Molecular Properties

Compound Namediethyl (2R)-2-[[(E)-4-oxo-4-phenylbut-2-enoyl]amino]butanedioate
PubChem CID14877450
Molecular FormulaC18H21NO6
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Namediethyl (2R)-2-[[(E)-4-oxo-4-phenylbut-2-enoyl]amino]butanedioate
SMILESCCOC(=O)C[C@@H](NC(=O)/C=C/C(=O)c1ccccc1)C(=O)OCC
InChIInChI=1S/C18H21NO6/c1-3-24-17(22)12-14(18(23)25-4-2)19-16(21)11-10-15(20)13-8-6-5-7-9-13/h5-11,14H,3-4,12H2,1-2H3,(H,19,21)/b11-10+/t14-/m1/s1
InChIKeyVPSADBSJMVWAPZ-PLSXKVAHSA-N
XLogP1.43
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014
diethyl (2S)-2-(benzylamino)butanedioate
CID 124630136
diethyl (2S)-2-(tritylamino)butanedioate
CID 140997508
diethyl 2-(3-phenylprop-2-enoylamino)propanedioate
CID 141472099
ethyl 2-[2-(3-oxo-3-phenylprop-1-enyl)phenoxy]acetate
CID 141232127
(E)-3-diethoxyphosphoryl-1-phenylprop-2-en-1-one
CID 11850559
ethyl 2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoate
CID 43877540
4-methoxy-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 71325831
ethyl 3-benzamidopent-4-enoate
CID 10514640
ethyl (Z)-3-phenylpent-3-enoate
CID 134988020
(2R)-2-anilino-4-ethoxy-4-oxobutanoic acid
CID 70072361
ethyl 2-benzamido-4-methylpentanoate
CID 12773376

Frequently Asked Questions

What is the IUPAC name of diethyl (2R)-2-[[(E)-4-oxo-4-phenylbut-2-enoyl]amino]butanedioate?
The IUPAC name of diethyl (2R)-2-[[(E)-4-oxo-4-phenylbut-2-enoyl]amino]butanedioate (CID 14877450) is diethyl (2R)-2-[[(E)-4-oxo-4-phenylbut-2-enoyl]amino]butanedioate.
What is the SMILES notation for diethyl (2R)-2-[[(E)-4-oxo-4-phenylbut-2-enoyl]amino]butanedioate?
The canonical SMILES for diethyl (2R)-2-[[(E)-4-oxo-4-phenylbut-2-enoyl]amino]butanedioate is CCOC(=O)C[C@@H](NC(=O)/C=C/C(=O)c1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl (2R)-2-[[(E)-4-oxo-4-phenylbut-2-enoyl]amino]butanedioate?
The InChIKey is VPSADBSJMVWAPZ-PLSXKVAHSA-N. The full InChI is InChI=1S/C18H21NO6/c1-3-24-17(22)12-14(18(23)25-4-2)19-16(21)11-10-15(20)13-8-6-5-7-9-13/h5-11,14H,3-4,12H2,1-2H3,(H,19,21)/b11-10+/t14-/m1/s1.
What are the key properties of diethyl (2R)-2-[[(E)-4-oxo-4-phenylbut-2-enoyl]amino]butanedioate?
diethyl (2R)-2-[[(E)-4-oxo-4-phenylbut-2-enoyl]amino]butanedioate has a molecular weight of 347.37 g/mol, XLogP of 1.43, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R)-2-[[(E)-4-oxo-4-phenylbut-2-enoyl]amino]butanedioate is sourced from PubChem (CID 14877450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).