(E)-4-[benzyl-(2-methoxy-2-oxoethyl)amino]-4-oxobut-2-enoic acid

C14H15NO5 — CID 60948578

IUPAC(E)-4-[benzyl-(2-methoxy-2-oxoethyl)amino]-4-oxobut-2-enoic acid
SMILESCOC(=O)CN(Cc1ccccc1)C(=O)/C=C/C(=O)O
InChIInChI=1S/C14H15NO5/c1-20-14(19)10-15(12(16)7-8-13(17)18)9-11-5-3-2-4-6-11/h2-8H,9-10H2,1H3,(H,17,18)/b8-7+
InChIKeyAVICRYMEADJSMZ-BQYQJAHWSA-N
MW277.28 g/mol
LogP0.83
Rot. Bonds6

About (E)-4-[benzyl-(2-methoxy-2-oxoethyl)amino]-4-oxobut-2-enoic acid

(E)-4-[benzyl-(2-methoxy-2-oxoethyl)amino]-4-oxobut-2-enoic acid (PubChem CID 60948578) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is (E)-4-[benzyl-(2-methoxy-2-oxoethyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[benzyl-(2-methoxy-2-oxoethyl)amino]-4-oxobut-2-enoic acid
PubChem CID60948578
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name(E)-4-[benzyl-(2-methoxy-2-oxoethyl)amino]-4-oxobut-2-enoic acid
SMILESCOC(=O)CN(Cc1ccccc1)C(=O)/C=C/C(=O)O
InChIInChI=1S/C14H15NO5/c1-20-14(19)10-15(12(16)7-8-13(17)18)9-11-5-3-2-4-6-11/h2-8H,9-10H2,1H3,(H,17,18)/b8-7+
InChIKeyAVICRYMEADJSMZ-BQYQJAHWSA-N
XLogP0.83
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2E)-4-(benzylamino)-4-oxobut-2-enoic acid
CID 716464
N-benzoyl-N-methylglycine
CID 75728
N-Benzylaminodiacetic acid
CID 77606
3-[(4-Fluoro-benzyl)-methyl-carbamoyl]-2-hydroxy-acrylic acid
CID 54689293
N-Benzylmaleamic acid
CID 1549764
3-(Benzyl(methyl)carbamoyl)prop-2-enoic acid
CID 5934581
Diethyl benzyliminodiacetate
CID 5235503
4-(Benzylamino)-4-oxoisocrotonic acid
CID 85827
Methyl 1-benzyl-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrole-3-carboxylate
CID 54732347
N-benzyl-N-methylglycine
CID 301761
1-benzyl-2-hydroxy-2H-pyrrol-5-one
CID 11148175
1-benzyl-2-hydroxy-4-methyl-2H-pyrrol-5-one
CID 11217940

Frequently Asked Questions

What is the IUPAC name of (E)-4-[benzyl-(2-methoxy-2-oxoethyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[benzyl-(2-methoxy-2-oxoethyl)amino]-4-oxobut-2-enoic acid (CID 60948578) is (E)-4-[benzyl-(2-methoxy-2-oxoethyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[benzyl-(2-methoxy-2-oxoethyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[benzyl-(2-methoxy-2-oxoethyl)amino]-4-oxobut-2-enoic acid is COC(=O)CN(Cc1ccccc1)C(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[benzyl-(2-methoxy-2-oxoethyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is AVICRYMEADJSMZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H15NO5/c1-20-14(19)10-15(12(16)7-8-13(17)18)9-11-5-3-2-4-6-11/h2-8H,9-10H2,1H3,(H,17,18)/b8-7+.
What are the key properties of (E)-4-[benzyl-(2-methoxy-2-oxoethyl)amino]-4-oxobut-2-enoic acid?
(E)-4-[benzyl-(2-methoxy-2-oxoethyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 277.28 g/mol, XLogP of 0.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[benzyl-(2-methoxy-2-oxoethyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 60948578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).