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

C12H20N2O4 — CID 55170034

IUPAC(Z)-2,3-dimethyl-4-(2-methylbutan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid
SMILESCCC(C)(C)NC(=O)NC(=O)/C(C)=C(/C)C(=O)O
InChIInChI=1S/C12H20N2O4/c1-6-12(4,5)14-11(18)13-9(15)7(2)8(3)10(16)17/h6H2,1-5H3,(H,16,17)(H2,13,14,15,18)/b8-7-
InChIKeySBGXSUCHVKQHAH-FPLPWBNLSA-N
MW256.30 g/mol
LogP1.42
Rot. Bonds4

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

(Z)-2,3-dimethyl-4-(2-methylbutan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid (PubChem CID 55170034) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is (Z)-2,3-dimethyl-4-(2-methylbutan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-2,3-dimethyl-4-(2-methylbutan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid
PubChem CID55170034
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name(Z)-2,3-dimethyl-4-(2-methylbutan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid
SMILESCCC(C)(C)NC(=O)NC(=O)/C(C)=C(/C)C(=O)O
InChIInChI=1S/C12H20N2O4/c1-6-12(4,5)14-11(18)13-9(15)7(2)8(3)10(16)17/h6H2,1-5H3,(H,16,17)(H2,13,14,15,18)/b8-7-
InChIKeySBGXSUCHVKQHAH-FPLPWBNLSA-N
XLogP1.42
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.42
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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Related Compounds

2,3-dimethyl-4-(2-methylbutan-2-ylamino)-4-oxobut-2-enoic acid
CID 76991668
N-(2-methylbutan-2-yl)-2-oxopropanamide
CID 23336246
4-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991892
ethane;N-(2-methylbutan-2-yl)acetamide
CID 142252022
4-[2-(diethylamino)ethylcarbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991934
4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 107847570
2,3-dimethyl-4-(3-methylbutylcarbamoylamino)-4-oxobut-2-enoic acid
CID 76992056
4-[(3-amino-3-oxopropyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992029
2,3-dimethyl-4-(3-methylbutan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid
CID 76991941
(2S)-3,3-dimethyl-2-(2-methylbutan-2-ylcarbamoylamino)butanoic acid
CID 61187872
2,3-dimethyl-4-oxo-4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]but-2-enoic acid
CID 76992145
4-[(3-methoxy-3-oxopropyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992069

Frequently Asked Questions

What is the IUPAC name of (Z)-2,3-dimethyl-4-(2-methylbutan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-2,3-dimethyl-4-(2-methylbutan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid (CID 55170034) is (Z)-2,3-dimethyl-4-(2-methylbutan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-2,3-dimethyl-4-(2-methylbutan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-2,3-dimethyl-4-(2-methylbutan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid is CCC(C)(C)NC(=O)NC(=O)/C(C)=C(/C)C(=O)O.
What is the InChIKey of (Z)-2,3-dimethyl-4-(2-methylbutan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid?
The InChIKey is SBGXSUCHVKQHAH-FPLPWBNLSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-6-12(4,5)14-11(18)13-9(15)7(2)8(3)10(16)17/h6H2,1-5H3,(H,16,17)(H2,13,14,15,18)/b8-7-.
What are the key properties of (Z)-2,3-dimethyl-4-(2-methylbutan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid?
(Z)-2,3-dimethyl-4-(2-methylbutan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid has a molecular weight of 256.30 g/mol, XLogP of 1.42, 4 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-(2-methylbutan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 55170034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).