(E)-4-[[ethyl(2-methylpropyl)carbamoyl]amino]-4-oxobut-2-enoic acid

C11H18N2O4 — CID 43273994

IUPAC(E)-4-[[ethyl(2-methylpropyl)carbamoyl]amino]-4-oxobut-2-enoic acid
SMILESCCN(CC(C)C)C(=O)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C11H18N2O4/c1-4-13(7-8(2)3)11(17)12-9(14)5-6-10(15)16/h5-6,8H,4,7H2,1-3H3,(H,15,16)(H,12,14,17)/b6-5+
InChIKeyLYOGTRMAUSCCIL-AATRIKPKSA-N
MW242.27 g/mol
LogP0.84
Rot. Bonds5

About (E)-4-[[ethyl(2-methylpropyl)carbamoyl]amino]-4-oxobut-2-enoic acid

(E)-4-[[ethyl(2-methylpropyl)carbamoyl]amino]-4-oxobut-2-enoic acid (PubChem CID 43273994) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is (E)-4-[[ethyl(2-methylpropyl)carbamoyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[ethyl(2-methylpropyl)carbamoyl]amino]-4-oxobut-2-enoic acid
PubChem CID43273994
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Name(E)-4-[[ethyl(2-methylpropyl)carbamoyl]amino]-4-oxobut-2-enoic acid
SMILESCCN(CC(C)C)C(=O)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C11H18N2O4/c1-4-13(7-8(2)3)11(17)12-9(14)5-6-10(15)16/h5-6,8H,4,7H2,1-3H3,(H,15,16)(H,12,14,17)/b6-5+
InChIKeyLYOGTRMAUSCCIL-AATRIKPKSA-N
XLogP0.84
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.84
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

1-ethyl-3-methyl-1-(2-methylpropyl)urea
CID 59108349
5-[[ethyl(2-methylpropyl)carbamoyl]amino]-3-methyl-5-oxopentanoic acid
CID 62966207
4-[[ethyl(2-methylpropyl)carbamoyl]amino]-3-methylbutanoic acid
CID 81069914
(E)-4-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-4-oxobut-2-enoic acid
CID 55008721
(2R)-2-[[ethyl(2-methylpropyl)carbamoyl]amino]-4-methylpentanoic acid
CID 78976291
4-[[ethyl(2-methylpropyl)carbamoyl]amino]-2-hydroxybutanoic acid
CID 107838341
6-[bis(2-methylpropyl)carbamoylamino]-6-oxohexanoic acid
CID 61378859
2-cyclohexyl-2-[[ethyl(2-methylpropyl)carbamoyl]amino]acetic acid
CID 61197769
4-(carboxyamino)-4-oxobut-2-enoic acid
CID 152778662
N-ethyl-N-(2-methylpropyl)propanamide
CID 54345595
4-[[2-methoxyethyl(3-methoxypropyl)carbamoyl]amino]-4-oxobut-2-enoic acid
CID 76910282
6-[[ethyl(2-methylpropyl)carbamoyl]amino]-2-methylheptanoic acid
CID 65290123

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[ethyl(2-methylpropyl)carbamoyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[ethyl(2-methylpropyl)carbamoyl]amino]-4-oxobut-2-enoic acid (CID 43273994) is (E)-4-[[ethyl(2-methylpropyl)carbamoyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[ethyl(2-methylpropyl)carbamoyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[ethyl(2-methylpropyl)carbamoyl]amino]-4-oxobut-2-enoic acid is CCN(CC(C)C)C(=O)NC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[[ethyl(2-methylpropyl)carbamoyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is LYOGTRMAUSCCIL-AATRIKPKSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-4-13(7-8(2)3)11(17)12-9(14)5-6-10(15)16/h5-6,8H,4,7H2,1-3H3,(H,15,16)(H,12,14,17)/b6-5+.
What are the key properties of (E)-4-[[ethyl(2-methylpropyl)carbamoyl]amino]-4-oxobut-2-enoic acid?
(E)-4-[[ethyl(2-methylpropyl)carbamoyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 242.27 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[ethyl(2-methylpropyl)carbamoyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 43273994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).