(E)-4-[[(2R)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]but-2-enoic acid

C11H19NO4 — CID 22850496

IUPAC(E)-4-[[(2R)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]but-2-enoic acid
SMILESCCOC(=O)[C@H](NC/C=C/C(=O)O)C(C)C
InChIInChI=1S/C11H19NO4/c1-4-16-11(15)10(8(2)3)12-7-5-6-9(13)14/h5-6,8,10,12H,4,7H2,1-3H3,(H,13,14)/b6-5+/t10-/m1/s1
InChIKeyOQSWYRUQAJMLMT-BRAIEQGRSA-N
MW229.28 g/mol
LogP0.80
Rot. Bonds7

About (E)-4-[[(2R)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]but-2-enoic acid

(E)-4-[[(2R)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]but-2-enoic acid (PubChem CID 22850496) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is (E)-4-[[(2R)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[(2R)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]but-2-enoic acid
PubChem CID22850496
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name(E)-4-[[(2R)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]but-2-enoic acid
SMILESCCOC(=O)[C@H](NC/C=C/C(=O)O)C(C)C
InChIInChI=1S/C11H19NO4/c1-4-16-11(15)10(8(2)3)12-7-5-6-9(13)14/h5-6,8,10,12H,4,7H2,1-3H3,(H,13,14)/b6-5+/t10-/m1/s1
InChIKeyOQSWYRUQAJMLMT-BRAIEQGRSA-N
XLogP0.80
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.80
H-Bond Donors ≤ 52
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-[[(2R)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]but-2-enoic acid?
The IUPAC name of (E)-4-[[(2R)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]but-2-enoic acid (CID 22850496) is (E)-4-[[(2R)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[[(2R)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]but-2-enoic acid?
The canonical SMILES for (E)-4-[[(2R)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]but-2-enoic acid is CCOC(=O)[C@H](NC/C=C/C(=O)O)C(C)C.
What is the InChIKey of (E)-4-[[(2R)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]but-2-enoic acid?
The InChIKey is OQSWYRUQAJMLMT-BRAIEQGRSA-N. The full InChI is InChI=1S/C11H19NO4/c1-4-16-11(15)10(8(2)3)12-7-5-6-9(13)14/h5-6,8,10,12H,4,7H2,1-3H3,(H,13,14)/b6-5+/t10-/m1/s1.
What are the key properties of (E)-4-[[(2R)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]but-2-enoic acid?
(E)-4-[[(2R)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]but-2-enoic acid has a molecular weight of 229.28 g/mol, XLogP of 0.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[(2R)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]but-2-enoic acid is sourced from PubChem (CID 22850496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).