(E)-4-oxo-4-(pentan-2-ylcarbamoylamino)but-2-enoic acid

C10H16N2O4 — CID 43209414

IUPAC(E)-4-oxo-4-(pentan-2-ylcarbamoylamino)but-2-enoic acid
SMILESCCCC(C)NC(=O)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C10H16N2O4/c1-3-4-7(2)11-10(16)12-8(13)5-6-9(14)15/h5-7H,3-4H2,1-2H3,(H,14,15)(H2,11,12,13,16)/b6-5+
InChIKeyLMJGNEZKQUYEJK-AATRIKPKSA-N
MW228.25 g/mol
LogP0.64
Rot. Bonds5

About (E)-4-oxo-4-(pentan-2-ylcarbamoylamino)but-2-enoic acid

(E)-4-oxo-4-(pentan-2-ylcarbamoylamino)but-2-enoic acid (PubChem CID 43209414) has the molecular formula C10H16N2O4 and a molecular weight of 228.25 g/mol. Its IUPAC name is (E)-4-oxo-4-(pentan-2-ylcarbamoylamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-(pentan-2-ylcarbamoylamino)but-2-enoic acid
PubChem CID43209414
Molecular FormulaC10H16N2O4
Molecular Weight228.25 g/mol
Exact Mass228.11
IUPAC Name(E)-4-oxo-4-(pentan-2-ylcarbamoylamino)but-2-enoic acid
SMILESCCCC(C)NC(=O)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C10H16N2O4/c1-3-4-7(2)11-10(16)12-8(13)5-6-9(14)15/h5-7H,3-4H2,1-2H3,(H,14,15)(H2,11,12,13,16)/b6-5+
InChIKeyLMJGNEZKQUYEJK-AATRIKPKSA-N
XLogP0.64
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 50.64
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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Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-(pentan-2-ylcarbamoylamino)but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-(pentan-2-ylcarbamoylamino)but-2-enoic acid (CID 43209414) is (E)-4-oxo-4-(pentan-2-ylcarbamoylamino)but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-(pentan-2-ylcarbamoylamino)but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-(pentan-2-ylcarbamoylamino)but-2-enoic acid is CCCC(C)NC(=O)NC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-oxo-4-(pentan-2-ylcarbamoylamino)but-2-enoic acid?
The InChIKey is LMJGNEZKQUYEJK-AATRIKPKSA-N. The full InChI is InChI=1S/C10H16N2O4/c1-3-4-7(2)11-10(16)12-8(13)5-6-9(14)15/h5-7H,3-4H2,1-2H3,(H,14,15)(H2,11,12,13,16)/b6-5+.
What are the key properties of (E)-4-oxo-4-(pentan-2-ylcarbamoylamino)but-2-enoic acid?
(E)-4-oxo-4-(pentan-2-ylcarbamoylamino)but-2-enoic acid has a molecular weight of 228.25 g/mol, XLogP of 0.64, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-(pentan-2-ylcarbamoylamino)but-2-enoic acid is sourced from PubChem (CID 43209414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).