(E)-4-oxo-4-(oxolan-2-ylmethylcarbamoylamino)but-2-enoic acid

C10H14N2O5 — CID 43209455

IUPAC(E)-4-oxo-4-(oxolan-2-ylmethylcarbamoylamino)but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NC(=O)NCC1CCCO1
InChIInChI=1S/C10H14N2O5/c13-8(3-4-9(14)15)12-10(16)11-6-7-2-1-5-17-7/h3-4,7H,1-2,5-6H2,(H,14,15)(H2,11,12,13,16)/b4-3+
InChIKeyYDQONZZZULUBLR-ONEGZZNKSA-N
MW242.23 g/mol
LogP-0.37
Rot. Bonds4

About (E)-4-oxo-4-(oxolan-2-ylmethylcarbamoylamino)but-2-enoic acid

(E)-4-oxo-4-(oxolan-2-ylmethylcarbamoylamino)but-2-enoic acid (PubChem CID 43209455) has the molecular formula C10H14N2O5 and a molecular weight of 242.23 g/mol. Its IUPAC name is (E)-4-oxo-4-(oxolan-2-ylmethylcarbamoylamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-(oxolan-2-ylmethylcarbamoylamino)but-2-enoic acid
PubChem CID43209455
Molecular FormulaC10H14N2O5
Molecular Weight242.23 g/mol
Exact Mass242.09
IUPAC Name(E)-4-oxo-4-(oxolan-2-ylmethylcarbamoylamino)but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NC(=O)NCC1CCCO1
InChIInChI=1S/C10H14N2O5/c13-8(3-4-9(14)15)12-10(16)11-6-7-2-1-5-17-7/h3-4,7H,1-2,5-6H2,(H,14,15)(H2,11,12,13,16)/b4-3+
InChIKeyYDQONZZZULUBLR-ONEGZZNKSA-N
XLogP-0.37
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(oxolan-2-ylmethylcarbamoylamino)but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-(oxolan-2-ylmethylcarbamoylamino)but-2-enoic acid (CID 43209455) is (E)-4-oxo-4-(oxolan-2-ylmethylcarbamoylamino)but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-(oxolan-2-ylmethylcarbamoylamino)but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-(oxolan-2-ylmethylcarbamoylamino)but-2-enoic acid is O=C(O)/C=C/C(=O)NC(=O)NCC1CCCO1.
What is the InChIKey of (E)-4-oxo-4-(oxolan-2-ylmethylcarbamoylamino)but-2-enoic acid?
The InChIKey is YDQONZZZULUBLR-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H14N2O5/c13-8(3-4-9(14)15)12-10(16)11-6-7-2-1-5-17-7/h3-4,7H,1-2,5-6H2,(H,14,15)(H2,11,12,13,16)/b4-3+.
What are the key properties of (E)-4-oxo-4-(oxolan-2-ylmethylcarbamoylamino)but-2-enoic acid?
(E)-4-oxo-4-(oxolan-2-ylmethylcarbamoylamino)but-2-enoic acid has a molecular weight of 242.23 g/mol, XLogP of -0.37, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-(oxolan-2-ylmethylcarbamoylamino)but-2-enoic acid is sourced from PubChem (CID 43209455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).