3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoic acid

C11H19NO4 — CID 22645368

IUPAC3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoic acid
SMILESC=CCN(CCC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO4/c1-5-7-12(8-6-9(13)14)10(15)16-11(2,3)4/h5H,1,6-8H2,2-4H3,(H,13,14)
InChIKeyWIERECDZYAIUFW-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.88
Rot. Bonds5

About 3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoic acid

3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoic acid (PubChem CID 22645368) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoic acid
PubChem CID22645368
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoic acid
SMILESC=CCN(CCC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO4/c1-5-7-12(8-6-9(13)14)10(15)16-11(2,3)4/h5H,1,6-8H2,2-4H3,(H,13,14)
InChIKeyWIERECDZYAIUFW-UHFFFAOYSA-N
XLogP1.88
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoic acid (CID 22645368) is 3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoic acid is C=CCN(CCC(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoic acid?
The InChIKey is WIERECDZYAIUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-5-7-12(8-6-9(13)14)10(15)16-11(2,3)4/h5H,1,6-8H2,2-4H3,(H,13,14).
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoic acid?
3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoic acid has a molecular weight of 229.28 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoic acid is sourced from PubChem (CID 22645368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).