(Z)-2,3-dimethyl-4-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-4-oxobut-2-enoic acid

C12H20N2O4 — CID 55167924

IUPAC(Z)-2,3-dimethyl-4-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-4-oxobut-2-enoic acid
SMILESCCCNC(=O)CN(C)C(=O)/C(C)=C(/C)C(=O)O
InChIInChI=1S/C12H20N2O4/c1-5-6-13-10(15)7-14(4)11(16)8(2)9(3)12(17)18/h5-7H2,1-4H3,(H,13,15)(H,17,18)/b9-8-
InChIKeyZBPHLBFIXMDCCD-HJWRWDBZSA-N
MW256.30 g/mol
LogP0.39
Rot. Bonds6

About (Z)-2,3-dimethyl-4-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-4-oxobut-2-enoic acid

(Z)-2,3-dimethyl-4-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-4-oxobut-2-enoic acid (PubChem CID 55167924) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is (Z)-2,3-dimethyl-4-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-2,3-dimethyl-4-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-4-oxobut-2-enoic acid
PubChem CID55167924
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name(Z)-2,3-dimethyl-4-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-4-oxobut-2-enoic acid
SMILESCCCNC(=O)CN(C)C(=O)/C(C)=C(/C)C(=O)O
InChIInChI=1S/C12H20N2O4/c1-5-6-13-10(15)7-14(4)11(16)8(2)9(3)12(17)18/h5-7H2,1-4H3,(H,13,15)(H,17,18)/b9-8-
InChIKeyZBPHLBFIXMDCCD-HJWRWDBZSA-N
XLogP0.39
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.39
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 (Z)-2,3-dimethyl-4-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-2,3-dimethyl-4-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-4-oxobut-2-enoic acid (CID 55167924) is (Z)-2,3-dimethyl-4-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-2,3-dimethyl-4-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-2,3-dimethyl-4-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-4-oxobut-2-enoic acid is CCCNC(=O)CN(C)C(=O)/C(C)=C(/C)C(=O)O.
What is the InChIKey of (Z)-2,3-dimethyl-4-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is ZBPHLBFIXMDCCD-HJWRWDBZSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-5-6-13-10(15)7-14(4)11(16)8(2)9(3)12(17)18/h5-7H2,1-4H3,(H,13,15)(H,17,18)/b9-8-.
What are the key properties of (Z)-2,3-dimethyl-4-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-4-oxobut-2-enoic acid?
(Z)-2,3-dimethyl-4-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 256.30 g/mol, XLogP of 0.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,3-dimethyl-4-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 55167924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).