2-[(4-methoxy-4-methylpentan-2-yl)-prop-2-enylamino]acetic acid

C12H23NO3 — CID 79285806

IUPAC2-[(4-methoxy-4-methylpentan-2-yl)-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(C)CC(C)(C)OC
InChIInChI=1S/C12H23NO3/c1-6-7-13(9-11(14)15)10(2)8-12(3,4)16-5/h6,10H,1,7-9H2,2-5H3,(H,14,15)
InChIKeyDQUXYXSEYFXSDQ-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.76
Rot. Bonds8

About 2-[(4-methoxy-4-methylpentan-2-yl)-prop-2-enylamino]acetic acid

2-[(4-methoxy-4-methylpentan-2-yl)-prop-2-enylamino]acetic acid (PubChem CID 79285806) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 2-[(4-methoxy-4-methylpentan-2-yl)-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-methoxy-4-methylpentan-2-yl)-prop-2-enylamino]acetic acid
PubChem CID79285806
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name2-[(4-methoxy-4-methylpentan-2-yl)-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(C)CC(C)(C)OC
InChIInChI=1S/C12H23NO3/c1-6-7-13(9-11(14)15)10(2)8-12(3,4)16-5/h6,10H,1,7-9H2,2-5H3,(H,14,15)
InChIKeyDQUXYXSEYFXSDQ-UHFFFAOYSA-N
XLogP1.76
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.76
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 2-[(4-methoxy-4-methylpentan-2-yl)-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(4-methoxy-4-methylpentan-2-yl)-prop-2-enylamino]acetic acid (CID 79285806) is 2-[(4-methoxy-4-methylpentan-2-yl)-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(4-methoxy-4-methylpentan-2-yl)-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(4-methoxy-4-methylpentan-2-yl)-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C(C)CC(C)(C)OC.
What is the InChIKey of 2-[(4-methoxy-4-methylpentan-2-yl)-prop-2-enylamino]acetic acid?
The InChIKey is DQUXYXSEYFXSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-6-7-13(9-11(14)15)10(2)8-12(3,4)16-5/h6,10H,1,7-9H2,2-5H3,(H,14,15).
What are the key properties of 2-[(4-methoxy-4-methylpentan-2-yl)-prop-2-enylamino]acetic acid?
2-[(4-methoxy-4-methylpentan-2-yl)-prop-2-enylamino]acetic acid has a molecular weight of 229.32 g/mol, XLogP of 1.76, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-4-methylpentan-2-yl)-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79285806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).