(E)-4-(cyclopentylcarbamoylamino)-4-oxobut-2-enoic acid

C10H14N2O4 — CID 28746184

IUPAC(E)-4-(cyclopentylcarbamoylamino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NC(=O)NC1CCCC1
InChIInChI=1S/C10H14N2O4/c13-8(5-6-9(14)15)12-10(16)11-7-3-1-2-4-7/h5-7H,1-4H2,(H,14,15)(H2,11,12,13,16)/b6-5+
InChIKeyVRXYNVOAIQQVQK-AATRIKPKSA-N
MW226.23 g/mol
LogP0.40
Rot. Bonds3

About (E)-4-(cyclopentylcarbamoylamino)-4-oxobut-2-enoic acid

(E)-4-(cyclopentylcarbamoylamino)-4-oxobut-2-enoic acid (PubChem CID 28746184) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is (E)-4-(cyclopentylcarbamoylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(cyclopentylcarbamoylamino)-4-oxobut-2-enoic acid
PubChem CID28746184
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name(E)-4-(cyclopentylcarbamoylamino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NC(=O)NC1CCCC1
InChIInChI=1S/C10H14N2O4/c13-8(5-6-9(14)15)12-10(16)11-7-3-1-2-4-7/h5-7H,1-4H2,(H,14,15)(H2,11,12,13,16)/b6-5+
InChIKeyVRXYNVOAIQQVQK-AATRIKPKSA-N
XLogP0.40
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.40
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-(cyclopentylcarbamoylamino)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(cyclopentylcarbamoylamino)-4-oxobut-2-enoic acid (CID 28746184) is (E)-4-(cyclopentylcarbamoylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(cyclopentylcarbamoylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(cyclopentylcarbamoylamino)-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)NC(=O)NC1CCCC1.
What is the InChIKey of (E)-4-(cyclopentylcarbamoylamino)-4-oxobut-2-enoic acid?
The InChIKey is VRXYNVOAIQQVQK-AATRIKPKSA-N. The full InChI is InChI=1S/C10H14N2O4/c13-8(5-6-9(14)15)12-10(16)11-7-3-1-2-4-7/h5-7H,1-4H2,(H,14,15)(H2,11,12,13,16)/b6-5+.
What are the key properties of (E)-4-(cyclopentylcarbamoylamino)-4-oxobut-2-enoic acid?
(E)-4-(cyclopentylcarbamoylamino)-4-oxobut-2-enoic acid has a molecular weight of 226.23 g/mol, XLogP of 0.40, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(cyclopentylcarbamoylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 28746184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).