(E)-4-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid

C9H14N2O4 — CID 43578370

IUPAC(E)-4-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid
SMILESCC(NC(=O)/C=C/C(=O)O)C(=O)N(C)C
InChIInChI=1S/C9H14N2O4/c1-6(9(15)11(2)3)10-7(12)4-5-8(13)14/h4-6H,1-3H3,(H,10,12)(H,13,14)/b5-4+
InChIKeyWHNAMFVRUFJAIP-SNAWJCMRSA-N
MW214.22 g/mol
LogP-0.78
Rot. Bonds4

About (E)-4-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid

(E)-4-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid (PubChem CID 43578370) has the molecular formula C9H14N2O4 and a molecular weight of 214.22 g/mol. Its IUPAC name is (E)-4-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid
PubChem CID43578370
Molecular FormulaC9H14N2O4
Molecular Weight214.22 g/mol
Exact Mass214.10
IUPAC Name(E)-4-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid
SMILESCC(NC(=O)/C=C/C(=O)O)C(=O)N(C)C
InChIInChI=1S/C9H14N2O4/c1-6(9(15)11(2)3)10-7(12)4-5-8(13)14/h4-6H,1-3H3,(H,10,12)(H,13,14)/b5-4+
InChIKeyWHNAMFVRUFJAIP-SNAWJCMRSA-N
XLogP-0.78
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of (E)-4-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid (CID 43578370) is (E)-4-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid is CC(NC(=O)/C=C/C(=O)O)C(=O)N(C)C.
What is the InChIKey of (E)-4-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid?
The InChIKey is WHNAMFVRUFJAIP-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H14N2O4/c1-6(9(15)11(2)3)10-7(12)4-5-8(13)14/h4-6H,1-3H3,(H,10,12)(H,13,14)/b5-4+.
What are the key properties of (E)-4-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid?
(E)-4-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid has a molecular weight of 214.22 g/mol, XLogP of -0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 43578370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).