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

C12H22N2O4 — CID 59897583

IUPACprop-2-enyl 2-[[2-hydroxy-3-(methylamino)hexanoyl]amino]acetate
SMILESC=CCOC(=O)CNC(=O)C(O)C(CCC)NC
InChIInChI=1S/C12H22N2O4/c1-4-6-9(13-3)11(16)12(17)14-8-10(15)18-7-5-2/h5,9,11,13,16H,2,4,6-8H2,1,3H3,(H,14,17)
InChIKeyWQLWPRMVHUSDAL-UHFFFAOYSA-N
MW258.32 g/mol
LogP-0.42
Rot. Bonds9

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

prop-2-enyl 2-[[2-hydroxy-3-(methylamino)hexanoyl]amino]acetate (PubChem CID 59897583) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is prop-2-enyl 2-[[2-hydroxy-3-(methylamino)hexanoyl]amino]acetate.

Molecular Properties

Compound Nameprop-2-enyl 2-[[2-hydroxy-3-(methylamino)hexanoyl]amino]acetate
PubChem CID59897583
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Nameprop-2-enyl 2-[[2-hydroxy-3-(methylamino)hexanoyl]amino]acetate
SMILESC=CCOC(=O)CNC(=O)C(O)C(CCC)NC
InChIInChI=1S/C12H22N2O4/c1-4-6-9(13-3)11(16)12(17)14-8-10(15)18-7-5-2/h5,9,11,13,16H,2,4,6-8H2,1,3H3,(H,14,17)
InChIKeyWQLWPRMVHUSDAL-UHFFFAOYSA-N
XLogP-0.42
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[[2-hydroxy-3-(methylamino)hexanoyl]amino]acetate?
The IUPAC name of prop-2-enyl 2-[[2-hydroxy-3-(methylamino)hexanoyl]amino]acetate (CID 59897583) is prop-2-enyl 2-[[2-hydroxy-3-(methylamino)hexanoyl]amino]acetate.
What is the SMILES notation for prop-2-enyl 2-[[2-hydroxy-3-(methylamino)hexanoyl]amino]acetate?
The canonical SMILES for prop-2-enyl 2-[[2-hydroxy-3-(methylamino)hexanoyl]amino]acetate is C=CCOC(=O)CNC(=O)C(O)C(CCC)NC.
What is the InChIKey of prop-2-enyl 2-[[2-hydroxy-3-(methylamino)hexanoyl]amino]acetate?
The InChIKey is WQLWPRMVHUSDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-4-6-9(13-3)11(16)12(17)14-8-10(15)18-7-5-2/h5,9,11,13,16H,2,4,6-8H2,1,3H3,(H,14,17).
What are the key properties of prop-2-enyl 2-[[2-hydroxy-3-(methylamino)hexanoyl]amino]acetate?
prop-2-enyl 2-[[2-hydroxy-3-(methylamino)hexanoyl]amino]acetate has a molecular weight of 258.32 g/mol, XLogP of -0.42, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[[2-hydroxy-3-(methylamino)hexanoyl]amino]acetate is sourced from PubChem (CID 59897583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).