(E)-4-[(2-methylpropan-2-yl)oxyamino]but-2-enoic acid

C8H15NO3 — CID 103261392

IUPAC(E)-4-[(2-methylpropan-2-yl)oxyamino]but-2-enoic acid
SMILESCC(C)(C)ONC/C=C/C(=O)O
InChIInChI=1S/C8H15NO3/c1-8(2,3)12-9-6-4-5-7(10)11/h4-5,9H,6H2,1-3H3,(H,10,11)/b5-4+
InChIKeyDUZCPVUDUIZXQC-SNAWJCMRSA-N
MW173.21 g/mol
LogP0.95
Rot. Bonds4

About (E)-4-[(2-methylpropan-2-yl)oxyamino]but-2-enoic acid

(E)-4-[(2-methylpropan-2-yl)oxyamino]but-2-enoic acid (PubChem CID 103261392) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is (E)-4-[(2-methylpropan-2-yl)oxyamino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(2-methylpropan-2-yl)oxyamino]but-2-enoic acid
PubChem CID103261392
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name(E)-4-[(2-methylpropan-2-yl)oxyamino]but-2-enoic acid
SMILESCC(C)(C)ONC/C=C/C(=O)O
InChIInChI=1S/C8H15NO3/c1-8(2,3)12-9-6-4-5-7(10)11/h4-5,9H,6H2,1-3H3,(H,10,11)/b5-4+
InChIKeyDUZCPVUDUIZXQC-SNAWJCMRSA-N
XLogP0.95
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(2-methylpropan-2-yl)oxyamino]but-2-enoic acid?
The IUPAC name of (E)-4-[(2-methylpropan-2-yl)oxyamino]but-2-enoic acid (CID 103261392) is (E)-4-[(2-methylpropan-2-yl)oxyamino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[(2-methylpropan-2-yl)oxyamino]but-2-enoic acid?
The canonical SMILES for (E)-4-[(2-methylpropan-2-yl)oxyamino]but-2-enoic acid is CC(C)(C)ONC/C=C/C(=O)O.
What is the InChIKey of (E)-4-[(2-methylpropan-2-yl)oxyamino]but-2-enoic acid?
The InChIKey is DUZCPVUDUIZXQC-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H15NO3/c1-8(2,3)12-9-6-4-5-7(10)11/h4-5,9H,6H2,1-3H3,(H,10,11)/b5-4+.
What are the key properties of (E)-4-[(2-methylpropan-2-yl)oxyamino]but-2-enoic acid?
(E)-4-[(2-methylpropan-2-yl)oxyamino]but-2-enoic acid has a molecular weight of 173.21 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(2-methylpropan-2-yl)oxyamino]but-2-enoic acid is sourced from PubChem (CID 103261392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).