(Z)-2,3-dimethyl-4-(3-methylpentan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid

C13H22N2O4 — CID 55168316

IUPAC(Z)-2,3-dimethyl-4-(3-methylpentan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid
SMILESCCC(C)C(C)NC(=O)NC(=O)/C(C)=C(/C)C(=O)O
InChIInChI=1S/C13H22N2O4/c1-6-7(2)10(5)14-13(19)15-11(16)8(3)9(4)12(17)18/h7,10H,6H2,1-5H3,(H,17,18)(H2,14,15,16,19)/b9-8-
InChIKeyQDYHEPHELUZOFP-HJWRWDBZSA-N
MW270.33 g/mol
LogP1.67
Rot. Bonds5

About (Z)-2,3-dimethyl-4-(3-methylpentan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid

(Z)-2,3-dimethyl-4-(3-methylpentan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid (PubChem CID 55168316) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is (Z)-2,3-dimethyl-4-(3-methylpentan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-2,3-dimethyl-4-(3-methylpentan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid
PubChem CID55168316
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name(Z)-2,3-dimethyl-4-(3-methylpentan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid
SMILESCCC(C)C(C)NC(=O)NC(=O)/C(C)=C(/C)C(=O)O
InChIInChI=1S/C13H22N2O4/c1-6-7(2)10(5)14-13(19)15-11(16)8(3)9(4)12(17)18/h7,10H,6H2,1-5H3,(H,17,18)(H2,14,15,16,19)/b9-8-
InChIKeyQDYHEPHELUZOFP-HJWRWDBZSA-N
XLogP1.67
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.67
H-Bond Donors ≤ 53
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-(3-methylpentan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-2,3-dimethyl-4-(3-methylpentan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid (CID 55168316) is (Z)-2,3-dimethyl-4-(3-methylpentan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-2,3-dimethyl-4-(3-methylpentan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-2,3-dimethyl-4-(3-methylpentan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid is CCC(C)C(C)NC(=O)NC(=O)/C(C)=C(/C)C(=O)O.
What is the InChIKey of (Z)-2,3-dimethyl-4-(3-methylpentan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid?
The InChIKey is QDYHEPHELUZOFP-HJWRWDBZSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-6-7(2)10(5)14-13(19)15-11(16)8(3)9(4)12(17)18/h7,10H,6H2,1-5H3,(H,17,18)(H2,14,15,16,19)/b9-8-.
What are the key properties of (Z)-2,3-dimethyl-4-(3-methylpentan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid?
(Z)-2,3-dimethyl-4-(3-methylpentan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid has a molecular weight of 270.33 g/mol, XLogP of 1.67, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,3-dimethyl-4-(3-methylpentan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 55168316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).