2-[[2-hydroxyethyl(2-methylprop-2-enoyl)amino]methylidene]butanoic acid

C11H17NO4 — CID 154424808

IUPAC2-[[2-hydroxyethyl(2-methylprop-2-enoyl)amino]methylidene]butanoic acid
SMILESC=C(C)C(=O)N(C=C(CC)C(=O)O)CCO
InChIInChI=1S/C11H17NO4/c1-4-9(11(15)16)7-12(5-6-13)10(14)8(2)3/h7,13H,2,4-6H2,1,3H3,(H,15,16)
InChIKeyHOFIWWBTRJSFJF-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.76
Rot. Bonds6

About 2-[[2-hydroxyethyl(2-methylprop-2-enoyl)amino]methylidene]butanoic acid

2-[[2-hydroxyethyl(2-methylprop-2-enoyl)amino]methylidene]butanoic acid (PubChem CID 154424808) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 2-[[2-hydroxyethyl(2-methylprop-2-enoyl)amino]methylidene]butanoic acid.

Molecular Properties

Compound Name2-[[2-hydroxyethyl(2-methylprop-2-enoyl)amino]methylidene]butanoic acid
PubChem CID154424808
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name2-[[2-hydroxyethyl(2-methylprop-2-enoyl)amino]methylidene]butanoic acid
SMILESC=C(C)C(=O)N(C=C(CC)C(=O)O)CCO
InChIInChI=1S/C11H17NO4/c1-4-9(11(15)16)7-12(5-6-13)10(14)8(2)3/h7,13H,2,4-6H2,1,3H3,(H,15,16)
InChIKeyHOFIWWBTRJSFJF-UHFFFAOYSA-N
XLogP0.76
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.76
H-Bond Donors ≤ 52
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 2-[[2-hydroxyethyl(2-methylprop-2-enoyl)amino]methylidene]butanoic acid?
The IUPAC name of 2-[[2-hydroxyethyl(2-methylprop-2-enoyl)amino]methylidene]butanoic acid (CID 154424808) is 2-[[2-hydroxyethyl(2-methylprop-2-enoyl)amino]methylidene]butanoic acid.
What is the SMILES notation for 2-[[2-hydroxyethyl(2-methylprop-2-enoyl)amino]methylidene]butanoic acid?
The canonical SMILES for 2-[[2-hydroxyethyl(2-methylprop-2-enoyl)amino]methylidene]butanoic acid is C=C(C)C(=O)N(C=C(CC)C(=O)O)CCO.
What is the InChIKey of 2-[[2-hydroxyethyl(2-methylprop-2-enoyl)amino]methylidene]butanoic acid?
The InChIKey is HOFIWWBTRJSFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-4-9(11(15)16)7-12(5-6-13)10(14)8(2)3/h7,13H,2,4-6H2,1,3H3,(H,15,16).
What are the key properties of 2-[[2-hydroxyethyl(2-methylprop-2-enoyl)amino]methylidene]butanoic acid?
2-[[2-hydroxyethyl(2-methylprop-2-enoyl)amino]methylidene]butanoic acid has a molecular weight of 227.26 g/mol, XLogP of 0.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxyethyl(2-methylprop-2-enoyl)amino]methylidene]butanoic acid is sourced from PubChem (CID 154424808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).