4-amino-2-methylidenebutanoate

C5H8NO2- — CID 22186503

IUPAC4-amino-2-methylidenebutanoate
SMILESC=C(CCN)C(=O)[O-]
InChIInChI=1S/C5H9NO2/c1-4(2-3-6)5(7)8/h1-3,6H2,(H,7,8)/p-1
InChIKeyFTWHFXMUJQRNBK-UHFFFAOYSA-M
MW114.12 g/mol
LogP-1.36
Rot. Bonds3

About 4-amino-2-methylidenebutanoate

4-amino-2-methylidenebutanoate (PubChem CID 22186503) has the molecular formula C5H8NO2- and a molecular weight of 114.12 g/mol. Its IUPAC name is 4-amino-2-methylidenebutanoate.

Molecular Properties

Compound Name4-amino-2-methylidenebutanoate
PubChem CID22186503
Molecular FormulaC5H8NO2-
Molecular Weight114.12 g/mol
Exact Mass114.06
IUPAC Name4-amino-2-methylidenebutanoate
SMILESC=C(CCN)C(=O)[O-]
InChIInChI=1S/C5H9NO2/c1-4(2-3-6)5(7)8/h1-3,6H2,(H,7,8)/p-1
InChIKeyFTWHFXMUJQRNBK-UHFFFAOYSA-M
XLogP-1.36
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.12
LogP ≤ 5-1.36
H-Bond Donors ≤ 51
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 4-amino-2-methylidenebutanoate?
The IUPAC name of 4-amino-2-methylidenebutanoate (CID 22186503) is 4-amino-2-methylidenebutanoate.
What is the SMILES notation for 4-amino-2-methylidenebutanoate?
The canonical SMILES for 4-amino-2-methylidenebutanoate is C=C(CCN)C(=O)[O-].
What is the InChIKey of 4-amino-2-methylidenebutanoate?
The InChIKey is FTWHFXMUJQRNBK-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H9NO2/c1-4(2-3-6)5(7)8/h1-3,6H2,(H,7,8)/p-1.
What are the key properties of 4-amino-2-methylidenebutanoate?
4-amino-2-methylidenebutanoate has a molecular weight of 114.12 g/mol, XLogP of -1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-methylidenebutanoate is sourced from PubChem (CID 22186503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).