(E)-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]-4-oxobut-2-enoic acid

C9H14N2O4 — CID 43578256

IUPAC(E)-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]-4-oxobut-2-enoic acid
SMILESCCN(CC(=O)NC)C(=O)/C=C/C(=O)O
InChIInChI=1S/C9H14N2O4/c1-3-11(6-7(12)10-2)8(13)4-5-9(14)15/h4-5H,3,6H2,1-2H3,(H,10,12)(H,14,15)/b5-4+
InChIKeyRCFKSVNEKBSVGG-SNAWJCMRSA-N
MW214.22 g/mol
LogP-0.78
Rot. Bonds5

About (E)-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]-4-oxobut-2-enoic acid

(E)-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]-4-oxobut-2-enoic acid (PubChem CID 43578256) has the molecular formula C9H14N2O4 and a molecular weight of 214.22 g/mol. Its IUPAC name is (E)-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]-4-oxobut-2-enoic acid
PubChem CID43578256
Molecular FormulaC9H14N2O4
Molecular Weight214.22 g/mol
Exact Mass214.10
IUPAC Name(E)-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]-4-oxobut-2-enoic acid
SMILESCCN(CC(=O)NC)C(=O)/C=C/C(=O)O
InChIInChI=1S/C9H14N2O4/c1-3-11(6-7(12)10-2)8(13)4-5-9(14)15/h4-5H,3,6H2,1-2H3,(H,10,12)(H,14,15)/b5-4+
InChIKeyRCFKSVNEKBSVGG-SNAWJCMRSA-N
XLogP-0.78
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N-[2-(methylamino)-2-oxoethyl]prop-2-enamide
CID 43616725
2-amino-N-ethyl-N-[2-(methylamino)-2-oxoethyl]acetamide
CID 43579092
3-[ethyl-[2-(methylamino)-2-oxoethyl]amino]-2,2-dimethyl-3-oxopropanoic acid
CID 82821374
N-ethyl-2-hydrazinyl-N-[2-(methylamino)-2-oxoethyl]-2-oxoacetamide
CID 61450123
2-[[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]methyl]-3-methylbutanoic acid
CID 65223396
2-[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]-methylamino]propanoic acid
CID 55097076
(E)-4-[[2-(ethylamino)-2-oxoethyl]-methylamino]-4-oxobut-2-enoic acid
CID 60948489
2-[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]-3,6-dimethylbenzoic acid
CID 103428848
(2R)-N-ethyl-N-[2-(methylamino)-2-oxoethyl]-2-methylsulfanylpropanamide
CID 94170765
N-ethyl-3-(ethylamino)-N-[2-(methylamino)-2-oxoethyl]propanamide
CID 62832119
3-amino-N-ethyl-N-[2-(methylamino)-2-oxoethyl]butanamide
CID 60837009
4-amino-N-ethyl-N-[2-(methylamino)-2-oxoethyl]butanamide
CID 43579108

Frequently Asked Questions

What is the IUPAC name of (E)-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]-4-oxobut-2-enoic acid (CID 43578256) is (E)-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]-4-oxobut-2-enoic acid is CCN(CC(=O)NC)C(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is RCFKSVNEKBSVGG-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H14N2O4/c1-3-11(6-7(12)10-2)8(13)4-5-9(14)15/h4-5H,3,6H2,1-2H3,(H,10,12)(H,14,15)/b5-4+.
What are the key properties of (E)-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]-4-oxobut-2-enoic acid?
(E)-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 214.22 g/mol, XLogP of -0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[ethyl-[2-(methylamino)-2-oxoethyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 43578256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).