2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]oxyacetic acid

C14H17NO4 — CID 76873640

IUPAC2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]oxyacetic acid
SMILESCC(C)c1ccc(C=CC(=O)NOCC(=O)O)cc1
InChIInChI=1S/C14H17NO4/c1-10(2)12-6-3-11(4-7-12)5-8-13(16)15-19-9-14(17)18/h3-8,10H,9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyVQQCFWZVHSLDAD-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.96
Rot. Bonds6

About 2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]oxyacetic acid

2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]oxyacetic acid (PubChem CID 76873640) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]oxyacetic acid.

Molecular Properties

Compound Name2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]oxyacetic acid
PubChem CID76873640
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]oxyacetic acid
SMILESCC(C)c1ccc(C=CC(=O)NOCC(=O)O)cc1
InChIInChI=1S/C14H17NO4/c1-10(2)12-6-3-11(4-7-12)5-8-13(16)15-19-9-14(17)18/h3-8,10H,9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyVQQCFWZVHSLDAD-UHFFFAOYSA-N
XLogP1.96
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]oxyacetic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[3-(4-ethoxyphenyl)prop-2-enoylamino]oxyacetic acid
CID 76873636
2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetic acid
CID 43239068
ethyl 2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetate
CID 6087824
(Z)-3-(4-propan-2-ylphenyl)-N-[4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butyl]prop-2-enamide
CID 92971155
(Z)-N-[(2S)-butan-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 93005655
(Z)-N-[(2R)-butan-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 93005654
(E)-3-(4-propan-2-ylphenyl)-N-propylprop-2-enamide
CID 6159715
2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoic acid
CID 43387348
(E)-3-(4-chlorophenyl)-N-[2-(methylamino)-2-oxoethoxy]prop-2-enamide
CID 110495665
N-(2-methoxyethyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 2927461
(2S)-3-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoic acid
CID 92922474
(E)-N-(4-aminophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 28854457

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]oxyacetic acid?
The IUPAC name of 2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]oxyacetic acid (CID 76873640) is 2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]oxyacetic acid.
What is the SMILES notation for 2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]oxyacetic acid?
The canonical SMILES for 2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]oxyacetic acid is CC(C)c1ccc(C=CC(=O)NOCC(=O)O)cc1.
What is the InChIKey of 2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]oxyacetic acid?
The InChIKey is VQQCFWZVHSLDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-10(2)12-6-3-11(4-7-12)5-8-13(16)15-19-9-14(17)18/h3-8,10H,9H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]oxyacetic acid?
2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]oxyacetic acid has a molecular weight of 263.29 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]oxyacetic acid is sourced from PubChem (CID 76873640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).