2-[2-(2-methylprop-2-enoylamino)phenoxy]acetic acid

C12H13NO4 — CID 13070434

IUPAC2-[2-(2-methylprop-2-enoylamino)phenoxy]acetic acid
SMILESC=C(C)C(=O)Nc1ccccc1OCC(=O)O
InChIInChI=1S/C12H13NO4/c1-8(2)12(16)13-9-5-3-4-6-10(9)17-7-11(14)15/h3-6H,1,7H2,2H3,(H,13,16)(H,14,15)
InChIKeyPCXAWQKIELSWMM-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.66
Rot. Bonds5

About 2-[2-(2-methylprop-2-enoylamino)phenoxy]acetic acid

2-[2-(2-methylprop-2-enoylamino)phenoxy]acetic acid (PubChem CID 13070434) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2-[2-(2-methylprop-2-enoylamino)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(2-methylprop-2-enoylamino)phenoxy]acetic acid
PubChem CID13070434
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name2-[2-(2-methylprop-2-enoylamino)phenoxy]acetic acid
SMILESC=C(C)C(=O)Nc1ccccc1OCC(=O)O
InChIInChI=1S/C12H13NO4/c1-8(2)12(16)13-9-5-3-4-6-10(9)17-7-11(14)15/h3-6H,1,7H2,2H3,(H,13,16)(H,14,15)
InChIKeyPCXAWQKIELSWMM-UHFFFAOYSA-N
XLogP1.66
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.66
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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Related Compounds

2-[2-(3-methylbut-2-enoylamino)phenoxy]acetic acid
CID 55241875
2-[2-(but-2-ynoylamino)phenoxy]acetic acid
CID 107986692
2-[2-[(3-oxo-3-phenylpropanoyl)amino]phenoxy]acetic acid
CID 35261813
1-N,4-N-bis[2-(2-methylprop-2-enoxy)phenyl]benzene-1,4-dicarboxamide
CID 17113421
2-[2-(2-aminobutanoylamino)phenoxy]acetic acid
CID 63745017
2-[2-(pent-4-enoylamino)phenoxy]acetic acid
CID 55242650
2-[2-(2,2,2-trifluoroethylcarbamoylamino)phenoxy]acetic acid
CID 63746569
2-[2-[(3-amino-2,2,3-trimethylbutanoyl)amino]phenoxy]acetic acid
CID 65266651
2,2-dimethyl-N-[2-(2-methylprop-2-enoxy)phenyl]propanamide
CID 17113228
11-[2-(carboxymethoxy)anilino]-11-oxoundecanoic acid
CID 18795886
2-[2-[(2-amino-3-methylpentanoyl)amino]phenoxy]acetic acid
CID 63745357
2-[2-(2-methylpentanoylamino)phenoxy]acetic acid
CID 63745685

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylprop-2-enoylamino)phenoxy]acetic acid?
The IUPAC name of 2-[2-(2-methylprop-2-enoylamino)phenoxy]acetic acid (CID 13070434) is 2-[2-(2-methylprop-2-enoylamino)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-(2-methylprop-2-enoylamino)phenoxy]acetic acid?
The canonical SMILES for 2-[2-(2-methylprop-2-enoylamino)phenoxy]acetic acid is C=C(C)C(=O)Nc1ccccc1OCC(=O)O.
What is the InChIKey of 2-[2-(2-methylprop-2-enoylamino)phenoxy]acetic acid?
The InChIKey is PCXAWQKIELSWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-8(2)12(16)13-9-5-3-4-6-10(9)17-7-11(14)15/h3-6H,1,7H2,2H3,(H,13,16)(H,14,15).
What are the key properties of 2-[2-(2-methylprop-2-enoylamino)phenoxy]acetic acid?
2-[2-(2-methylprop-2-enoylamino)phenoxy]acetic acid has a molecular weight of 235.24 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylprop-2-enoylamino)phenoxy]acetic acid is sourced from PubChem (CID 13070434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).