(Z)-4-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid

C13H20N2O4 — CID 55167930

IUPAC(Z)-4-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESC/C(C(=O)O)=C(\C)C(=O)NC(=O)N(C)C(C)C1CC1
InChIInChI=1S/C13H20N2O4/c1-7(8(2)12(17)18)11(16)14-13(19)15(4)9(3)10-5-6-10/h9-10H,5-6H2,1-4H3,(H,17,18)(H,14,16,19)/b8-7-
InChIKeyGAJLOGPLYDEESC-FPLPWBNLSA-N
MW268.31 g/mol
LogP1.37
Rot. Bonds4

About (Z)-4-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid

(Z)-4-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 55167930) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is (Z)-4-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID55167930
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name(Z)-4-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESC/C(C(=O)O)=C(\C)C(=O)NC(=O)N(C)C(C)C1CC1
InChIInChI=1S/C13H20N2O4/c1-7(8(2)12(17)18)11(16)14-13(19)15(4)9(3)10-5-6-10/h9-10H,5-6H2,1-4H3,(H,17,18)(H,14,16,19)/b8-7-
InChIKeyGAJLOGPLYDEESC-FPLPWBNLSA-N
XLogP1.37
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.37
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

2,3-dimethyl-4-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]-4-oxobut-2-enoic acid
CID 103955096
4-[[cyclohexyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992058
(2S)-2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-3-methylbutanoic acid
CID 61202510
2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-2-methylpropanoic acid
CID 61267138
2,3-dimethyl-4-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]-4-oxobut-2-enoic acid
CID 103955095
(2S)-2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoic acid
CID 61203080
1-(1-cyclopropylethyl)-1-methyl-3-propylurea
CID 115577776
(2S)-2-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-3-hydroxypropanoic acid
CID 61202887
1-[[1-cyclopropylethyl(methyl)carbamoyl]amino]cyclopentane-1-carboxylic acid
CID 61201945
(Z)-2,3-dimethyl-4-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]-4-oxobut-2-enoic acid
CID 55256557
4-[[butan-2-yl(ethyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992205
1-(1-cyclopropylethyl)-1-methylurea
CID 43420591

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 55167930) is (Z)-4-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid is C/C(C(=O)O)=C(\C)C(=O)NC(=O)N(C)C(C)C1CC1.
What is the InChIKey of (Z)-4-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is GAJLOGPLYDEESC-FPLPWBNLSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-7(8(2)12(17)18)11(16)14-13(19)15(4)9(3)10-5-6-10/h9-10H,5-6H2,1-4H3,(H,17,18)(H,14,16,19)/b8-7-.
What are the key properties of (Z)-4-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
(Z)-4-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 268.31 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[[1-cyclopropylethyl(methyl)carbamoyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 55167930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).