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

C13H20N2O4 — CID 28746329

IUPAC(E)-4-[[cyclohexyl(ethyl)carbamoyl]amino]-4-oxobut-2-enoic acid
SMILESCCN(C(=O)NC(=O)/C=C/C(=O)O)C1CCCCC1
InChIInChI=1S/C13H20N2O4/c1-2-15(10-6-4-3-5-7-10)13(19)14-11(16)8-9-12(17)18/h8-10H,2-7H2,1H3,(H,17,18)(H,14,16,19)/b9-8+
InChIKeySFQSHMVPPDRTEF-CMDGGOBGSA-N
MW268.31 g/mol
LogP1.52
Rot. Bonds4

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

(E)-4-[[cyclohexyl(ethyl)carbamoyl]amino]-4-oxobut-2-enoic acid (PubChem CID 28746329) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is (E)-4-[[cyclohexyl(ethyl)carbamoyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[cyclohexyl(ethyl)carbamoyl]amino]-4-oxobut-2-enoic acid
PubChem CID28746329
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name(E)-4-[[cyclohexyl(ethyl)carbamoyl]amino]-4-oxobut-2-enoic acid
SMILESCCN(C(=O)NC(=O)/C=C/C(=O)O)C1CCCCC1
InChIInChI=1S/C13H20N2O4/c1-2-15(10-6-4-3-5-7-10)13(19)14-11(16)8-9-12(17)18/h8-10H,2-7H2,1H3,(H,17,18)(H,14,16,19)/b9-8+
InChIKeySFQSHMVPPDRTEF-CMDGGOBGSA-N
XLogP1.52
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 ≤ 51.52
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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Frequently Asked Questions

What is the IUPAC name of (E)-4-[[cyclohexyl(ethyl)carbamoyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[cyclohexyl(ethyl)carbamoyl]amino]-4-oxobut-2-enoic acid (CID 28746329) is (E)-4-[[cyclohexyl(ethyl)carbamoyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[cyclohexyl(ethyl)carbamoyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[cyclohexyl(ethyl)carbamoyl]amino]-4-oxobut-2-enoic acid is CCN(C(=O)NC(=O)/C=C/C(=O)O)C1CCCCC1.
What is the InChIKey of (E)-4-[[cyclohexyl(ethyl)carbamoyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is SFQSHMVPPDRTEF-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-2-15(10-6-4-3-5-7-10)13(19)14-11(16)8-9-12(17)18/h8-10H,2-7H2,1H3,(H,17,18)(H,14,16,19)/b9-8+.
What are the key properties of (E)-4-[[cyclohexyl(ethyl)carbamoyl]amino]-4-oxobut-2-enoic acid?
(E)-4-[[cyclohexyl(ethyl)carbamoyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 268.31 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[cyclohexyl(ethyl)carbamoyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 28746329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).