(E)-4-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methylbut-2-enoic acid

C12H22N2O3 — CID 55236718

IUPAC(E)-4-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methylbut-2-enoic acid
SMILESCCN(CC(=O)NC(C)C)C/C(C)=C/C(=O)O
InChIInChI=1S/C12H22N2O3/c1-5-14(7-10(4)6-12(16)17)8-11(15)13-9(2)3/h6,9H,5,7-8H2,1-4H3,(H,13,15)(H,16,17)/b10-6+
InChIKeyFFWPKCUDWHQAOY-UXBLZVDNSA-N
MW242.32 g/mol
LogP0.86
Rot. Bonds7

About (E)-4-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methylbut-2-enoic acid

(E)-4-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methylbut-2-enoic acid (PubChem CID 55236718) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is (E)-4-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methylbut-2-enoic acid
PubChem CID55236718
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name(E)-4-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methylbut-2-enoic acid
SMILESCCN(CC(=O)NC(C)C)C/C(C)=C/C(=O)O
InChIInChI=1S/C12H22N2O3/c1-5-14(7-10(4)6-12(16)17)8-11(15)13-9(2)3/h6,9H,5,7-8H2,1-4H3,(H,13,15)(H,16,17)/b10-6+
InChIKeyFFWPKCUDWHQAOY-UXBLZVDNSA-N
XLogP0.86
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.86
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-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methylbut-2-enoic acid?
The IUPAC name of (E)-4-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methylbut-2-enoic acid (CID 55236718) is (E)-4-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methylbut-2-enoic acid?
The canonical SMILES for (E)-4-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methylbut-2-enoic acid is CCN(CC(=O)NC(C)C)C/C(C)=C/C(=O)O.
What is the InChIKey of (E)-4-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methylbut-2-enoic acid?
The InChIKey is FFWPKCUDWHQAOY-UXBLZVDNSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-5-14(7-10(4)6-12(16)17)8-11(15)13-9(2)3/h6,9H,5,7-8H2,1-4H3,(H,13,15)(H,16,17)/b10-6+.
What are the key properties of (E)-4-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methylbut-2-enoic acid?
(E)-4-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methylbut-2-enoic acid has a molecular weight of 242.32 g/mol, XLogP of 0.86, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methylbut-2-enoic acid is sourced from PubChem (CID 55236718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).