4-[[2-(benzylamino)-2-oxoethyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid

C15H18N2O4 — CID 76992924

IUPAC4-[[2-(benzylamino)-2-oxoethyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NCC(=O)NCc1ccccc1
InChIInChI=1S/C15H18N2O4/c1-10(11(2)15(20)21)14(19)17-9-13(18)16-8-12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)
InChIKeyFMMCOCFLODSIEP-UHFFFAOYSA-N
MW290.32 g/mol
LogP0.84
Rot. Bonds6

About 4-[[2-(benzylamino)-2-oxoethyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid

4-[[2-(benzylamino)-2-oxoethyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76992924) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 4-[[2-(benzylamino)-2-oxoethyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[[2-(benzylamino)-2-oxoethyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76992924
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name4-[[2-(benzylamino)-2-oxoethyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NCC(=O)NCc1ccccc1
InChIInChI=1S/C15H18N2O4/c1-10(11(2)15(20)21)14(19)17-9-13(18)16-8-12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)
InChIKeyFMMCOCFLODSIEP-UHFFFAOYSA-N
XLogP0.84
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[[2-(benzylamino)-2-oxoethyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid with MolForge

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Related Compounds

N-benzyl-2-(methoxyamino)acetamide
CID 60702706
N-[2-(benzylamino)-2-oxoethyl]-2,2-dimethylpropanamide
CID 36895898
2,3-dimethyl-4-oxo-4-(3-phenylpropylamino)but-2-enoic acid
CID 76991316
N-benzyl-2-(2-methylprop-2-enylamino)acetamide
CID 62331341
N-benzyl-2-hydrazinylacetamide
CID 15514349
(E)-4-[(2-hydroxyphenyl)methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 114331313
N-benzyl-2-(carbamothioylamino)acetamide
CID 86103801
3-[[2-(benzylamino)-2-oxoethyl]amino]butanoic acid
CID 54881576
2-amino-N-[2-(benzylamino)-2-oxoethyl]-3,3,3-trifluoro-2-methylpropanamide
CID 79792967
N-benzyl-2-[(3-methyl-2-pyridinyl)methylamino]acetamide
CID 63306550
2-[[[2-(benzylamino)-2-oxoethyl]amino]methyl]prop-2-enoic acid
CID 103240670
4-[[2-(benzylamino)-2-oxoethyl]amino]-2,2-dimethyl-4-oxobutanoic acid
CID 65302280

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(benzylamino)-2-oxoethyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[[2-(benzylamino)-2-oxoethyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76992924) is 4-[[2-(benzylamino)-2-oxoethyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[[2-(benzylamino)-2-oxoethyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[[2-(benzylamino)-2-oxoethyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NCC(=O)NCc1ccccc1.
What is the InChIKey of 4-[[2-(benzylamino)-2-oxoethyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is FMMCOCFLODSIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-10(11(2)15(20)21)14(19)17-9-13(18)16-8-12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,16,18)(H,17,19)(H,20,21).
What are the key properties of 4-[[2-(benzylamino)-2-oxoethyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[[2-(benzylamino)-2-oxoethyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 290.32 g/mol, XLogP of 0.84, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(benzylamino)-2-oxoethyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76992924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).