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

C9H14N2O4 — CID 60948489

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

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

(E)-4-[[2-(ethylamino)-2-oxoethyl]-methylamino]-4-oxobut-2-enoic acid (PubChem CID 60948489) has the molecular formula C9H14N2O4 and a molecular weight of 214.22 g/mol. Its IUPAC name is (E)-4-[[2-(ethylamino)-2-oxoethyl]-methylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[2-(ethylamino)-2-oxoethyl]-methylamino]-4-oxobut-2-enoic acid
PubChem CID60948489
Molecular FormulaC9H14N2O4
Molecular Weight214.22 g/mol
Exact Mass214.10
IUPAC Name(E)-4-[[2-(ethylamino)-2-oxoethyl]-methylamino]-4-oxobut-2-enoic acid
SMILESCCNC(=O)CN(C)C(=O)/C=C/C(=O)O
InChIInChI=1S/C9H14N2O4/c1-3-10-7(12)6-11(2)8(13)4-5-9(14)15/h4-5H,3,6H2,1-2H3,(H,10,12)(H,14,15)/b5-4+
InChIKeyRFDFRBQSOPESKH-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

(2Z)-4-(Ethylamino)-4-oxo-2-butenoic acid
CID 5380356
N,N'-Ethylenebis(maleamic Acid)
CID 11107943
4-{[3-(Diethylamino)propyl]amino}-4-oxobut-2-enoic acid
CID 1678792
N-normal-butyl maleamic acid
CID 5355547
4-[3-(Diethylamino)propylamino]-4-oxobut-2-enoic acid
CID 2731947
CID 98249
CID 98249
(E)-4-(butylamino)-4-oxobut-2-enoic acid
CID 5875651
4-(Butylamino)-4-oxobut-2-enoic acid
CID 97787
N,N'-Trimethylenedimaleamic acid
CID 5381201
3-[2-(3-Carboxyprop-2-enoylamino)ethylcarbamoyl]prop-2-enoic acid
CID 6072570
4-(Ethylamino)-4-oxobut-2-enoic acid
CID 5369191
4-(Glycylamino)-4-oxobut-2-enoic acid
CID 57350868

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[2-(ethylamino)-2-oxoethyl]-methylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[2-(ethylamino)-2-oxoethyl]-methylamino]-4-oxobut-2-enoic acid (CID 60948489) is (E)-4-[[2-(ethylamino)-2-oxoethyl]-methylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[2-(ethylamino)-2-oxoethyl]-methylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[2-(ethylamino)-2-oxoethyl]-methylamino]-4-oxobut-2-enoic acid is CCNC(=O)CN(C)C(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[[2-(ethylamino)-2-oxoethyl]-methylamino]-4-oxobut-2-enoic acid?
The InChIKey is RFDFRBQSOPESKH-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H14N2O4/c1-3-10-7(12)6-11(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-[[2-(ethylamino)-2-oxoethyl]-methylamino]-4-oxobut-2-enoic acid?
(E)-4-[[2-(ethylamino)-2-oxoethyl]-methylamino]-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-[[2-(ethylamino)-2-oxoethyl]-methylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 60948489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).