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

C10H17NO4 — CID 19100076

IUPAC(E)-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]but-2-enoic acid
SMILESCOC(=O)C(NC/C=C/C(=O)O)C(C)C
InChIInChI=1S/C10H17NO4/c1-7(2)9(10(14)15-3)11-6-4-5-8(12)13/h4-5,7,9,11H,6H2,1-3H3,(H,12,13)/b5-4+
InChIKeyJUUONLOXGURSAX-SNAWJCMRSA-N
MW215.25 g/mol
LogP0.41
Rot. Bonds6

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

(E)-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]but-2-enoic acid (PubChem CID 19100076) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is (E)-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]but-2-enoic acid
PubChem CID19100076
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name(E)-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]but-2-enoic acid
SMILESCOC(=O)C(NC/C=C/C(=O)O)C(C)C
InChIInChI=1S/C10H17NO4/c1-7(2)9(10(14)15-3)11-6-4-5-8(12)13/h4-5,7,9,11H,6H2,1-3H3,(H,12,13)/b5-4+
InChIKeyJUUONLOXGURSAX-SNAWJCMRSA-N
XLogP0.41
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 50.41
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-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]but-2-enoic acid?
The IUPAC name of (E)-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]but-2-enoic acid (CID 19100076) is (E)-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]but-2-enoic acid?
The canonical SMILES for (E)-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]but-2-enoic acid is COC(=O)C(NC/C=C/C(=O)O)C(C)C.
What is the InChIKey of (E)-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]but-2-enoic acid?
The InChIKey is JUUONLOXGURSAX-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H17NO4/c1-7(2)9(10(14)15-3)11-6-4-5-8(12)13/h4-5,7,9,11H,6H2,1-3H3,(H,12,13)/b5-4+.
What are the key properties of (E)-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]but-2-enoic acid?
(E)-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]but-2-enoic acid has a molecular weight of 215.25 g/mol, XLogP of 0.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]but-2-enoic acid is sourced from PubChem (CID 19100076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).