prop-2-enyl 2-[(2-hydroxy-3-methylhexanoyl)amino]acetate

C12H21NO4 — CID 20748890

IUPACprop-2-enyl 2-[(2-hydroxy-3-methylhexanoyl)amino]acetate
SMILESC=CCOC(=O)CNC(=O)C(O)C(C)CCC
InChIInChI=1S/C12H21NO4/c1-4-6-9(3)11(15)12(16)13-8-10(14)17-7-5-2/h5,9,11,15H,2,4,6-8H2,1,3H3,(H,13,16)
InChIKeyKPMXKQMNBKWHTR-UHFFFAOYSA-N
MW243.30 g/mol
LogP0.63
Rot. Bonds8

About prop-2-enyl 2-[(2-hydroxy-3-methylhexanoyl)amino]acetate

prop-2-enyl 2-[(2-hydroxy-3-methylhexanoyl)amino]acetate (PubChem CID 20748890) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is prop-2-enyl 2-[(2-hydroxy-3-methylhexanoyl)amino]acetate.

Molecular Properties

Compound Nameprop-2-enyl 2-[(2-hydroxy-3-methylhexanoyl)amino]acetate
PubChem CID20748890
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Nameprop-2-enyl 2-[(2-hydroxy-3-methylhexanoyl)amino]acetate
SMILESC=CCOC(=O)CNC(=O)C(O)C(C)CCC
InChIInChI=1S/C12H21NO4/c1-4-6-9(3)11(15)12(16)13-8-10(14)17-7-5-2/h5,9,11,15H,2,4,6-8H2,1,3H3,(H,13,16)
InChIKeyKPMXKQMNBKWHTR-UHFFFAOYSA-N
XLogP0.63
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze prop-2-enyl 2-[(2-hydroxy-3-methylhexanoyl)amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[(2-hydroxy-3-methylhexanoyl)amino]acetate?
The IUPAC name of prop-2-enyl 2-[(2-hydroxy-3-methylhexanoyl)amino]acetate (CID 20748890) is prop-2-enyl 2-[(2-hydroxy-3-methylhexanoyl)amino]acetate.
What is the SMILES notation for prop-2-enyl 2-[(2-hydroxy-3-methylhexanoyl)amino]acetate?
The canonical SMILES for prop-2-enyl 2-[(2-hydroxy-3-methylhexanoyl)amino]acetate is C=CCOC(=O)CNC(=O)C(O)C(C)CCC.
What is the InChIKey of prop-2-enyl 2-[(2-hydroxy-3-methylhexanoyl)amino]acetate?
The InChIKey is KPMXKQMNBKWHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-4-6-9(3)11(15)12(16)13-8-10(14)17-7-5-2/h5,9,11,15H,2,4,6-8H2,1,3H3,(H,13,16).
What are the key properties of prop-2-enyl 2-[(2-hydroxy-3-methylhexanoyl)amino]acetate?
prop-2-enyl 2-[(2-hydroxy-3-methylhexanoyl)amino]acetate has a molecular weight of 243.30 g/mol, XLogP of 0.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[(2-hydroxy-3-methylhexanoyl)amino]acetate is sourced from PubChem (CID 20748890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).