(E)-4-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-4-oxobut-2-enoic acid

C12H20N2O4 — CID 55008721

IUPAC(E)-4-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-4-oxobut-2-enoic acid
SMILESCC(N(C)C(=O)NC(=O)/C=C/C(=O)O)C(C)(C)C
InChIInChI=1S/C12H20N2O4/c1-8(12(2,3)4)14(5)11(18)13-9(15)6-7-10(16)17/h6-8H,1-5H3,(H,16,17)(H,13,15,18)/b7-6+
InChIKeyFSYIJSHWDAKCOQ-VOTSOKGWSA-N
MW256.30 g/mol
LogP1.23
Rot. Bonds3

About (E)-4-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-4-oxobut-2-enoic acid

(E)-4-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-4-oxobut-2-enoic acid (PubChem CID 55008721) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is (E)-4-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-4-oxobut-2-enoic acid
PubChem CID55008721
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name(E)-4-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-4-oxobut-2-enoic acid
SMILESCC(N(C)C(=O)NC(=O)/C=C/C(=O)O)C(C)(C)C
InChIInChI=1S/C12H20N2O4/c1-8(12(2,3)4)14(5)11(18)13-9(15)6-7-10(16)17/h6-8H,1-5H3,(H,16,17)(H,13,15,18)/b7-6+
InChIKeyFSYIJSHWDAKCOQ-VOTSOKGWSA-N
XLogP1.23
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.23
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

5-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 62934620
1-(3,3-dimethylbutan-2-yl)-1,3-dimethylurea
CID 115578826
2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-2-methylbutanoic acid
CID 79801986
1-[(2S)-3,3-dimethylbutan-2-yl]-1-methyl-3-prop-2-enylurea
CID 95351070
4-[3,3-dimethylbutan-2-yl(methyl)amino]but-2-enoic acid
CID 76940914
(E)-4-[[ethyl(2-methylpropyl)carbamoyl]amino]-4-oxobut-2-enoic acid
CID 43273994
(2S)-2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-3-methylpentanoic acid
CID 55009602
4-(carboxyamino)-4-oxobut-2-enoic acid
CID 152778662
3-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-2-methoxypropanoic acid
CID 106109985
2-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]-3,3-dimethylbutanoic acid
CID 116536977
(E)-4-[[2-cyanoethyl(propan-2-yl)carbamoyl]amino]-4-oxobut-2-enoic acid
CID 54996436
2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]hexanoic acid
CID 55009895

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-4-oxobut-2-enoic acid (CID 55008721) is (E)-4-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-4-oxobut-2-enoic acid is CC(N(C)C(=O)NC(=O)/C=C/C(=O)O)C(C)(C)C.
What is the InChIKey of (E)-4-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is FSYIJSHWDAKCOQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-8(12(2,3)4)14(5)11(18)13-9(15)6-7-10(16)17/h6-8H,1-5H3,(H,16,17)(H,13,15,18)/b7-6+.
What are the key properties of (E)-4-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-4-oxobut-2-enoic acid?
(E)-4-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 256.30 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 55008721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).