3-[[(Z)-but-2-enylidene]amino]-2-methylpropanoic acid

C8H13NO2 — CID 91583257

IUPAC3-[[(Z)-but-2-enylidene]amino]-2-methylpropanoic acid
SMILESC/C=C\C=N\CC(C)C(=O)O
InChIInChI=1S/C8H13NO2/c1-3-4-5-9-6-7(2)8(10)11/h3-5,7H,6H2,1-2H3,(H,10,11)/b4-3-,9-5+
InChIKeyJOOXEEBTYWVSNS-XBURUKCPSA-N
MW155.20 g/mol
LogP1.35
Rot. Bonds4

About 3-[[(Z)-but-2-enylidene]amino]-2-methylpropanoic acid

3-[[(Z)-but-2-enylidene]amino]-2-methylpropanoic acid (PubChem CID 91583257) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 3-[[(Z)-but-2-enylidene]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[(Z)-but-2-enylidene]amino]-2-methylpropanoic acid
PubChem CID91583257
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name3-[[(Z)-but-2-enylidene]amino]-2-methylpropanoic acid
SMILESC/C=C\C=N\CC(C)C(=O)O
InChIInChI=1S/C8H13NO2/c1-3-4-5-9-6-7(2)8(10)11/h3-5,7H,6H2,1-2H3,(H,10,11)/b4-3-,9-5+
InChIKeyJOOXEEBTYWVSNS-XBURUKCPSA-N
XLogP1.35
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-but-2-enylidene]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[[(Z)-but-2-enylidene]amino]-2-methylpropanoic acid (CID 91583257) is 3-[[(Z)-but-2-enylidene]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[(Z)-but-2-enylidene]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[(Z)-but-2-enylidene]amino]-2-methylpropanoic acid is C/C=C\C=N\CC(C)C(=O)O.
What is the InChIKey of 3-[[(Z)-but-2-enylidene]amino]-2-methylpropanoic acid?
The InChIKey is JOOXEEBTYWVSNS-XBURUKCPSA-N. The full InChI is InChI=1S/C8H13NO2/c1-3-4-5-9-6-7(2)8(10)11/h3-5,7H,6H2,1-2H3,(H,10,11)/b4-3-,9-5+.
What are the key properties of 3-[[(Z)-but-2-enylidene]amino]-2-methylpropanoic acid?
3-[[(Z)-but-2-enylidene]amino]-2-methylpropanoic acid has a molecular weight of 155.20 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-but-2-enylidene]amino]-2-methylpropanoic acid is sourced from PubChem (CID 91583257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).