2-[[2-(2-hydroxyphenyl)acetyl]-prop-2-ynylamino]acetic acid

C13H13NO4 — CID 80741246

IUPAC2-[[2-(2-hydroxyphenyl)acetyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)Cc1ccccc1O
InChIInChI=1S/C13H13NO4/c1-2-7-14(9-13(17)18)12(16)8-10-5-3-4-6-11(10)15/h1,3-6,15H,7-9H2,(H,17,18)
InChIKeyJOLIRFJBSHZCNC-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.48
Rot. Bonds5

About 2-[[2-(2-hydroxyphenyl)acetyl]-prop-2-ynylamino]acetic acid

2-[[2-(2-hydroxyphenyl)acetyl]-prop-2-ynylamino]acetic acid (PubChem CID 80741246) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-[[2-(2-hydroxyphenyl)acetyl]-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(2-hydroxyphenyl)acetyl]-prop-2-ynylamino]acetic acid
PubChem CID80741246
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name2-[[2-(2-hydroxyphenyl)acetyl]-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)Cc1ccccc1O
InChIInChI=1S/C13H13NO4/c1-2-7-14(9-13(17)18)12(16)8-10-5-3-4-6-11(10)15/h1,3-6,15H,7-9H2,(H,17,18)
InChIKeyJOLIRFJBSHZCNC-UHFFFAOYSA-N
XLogP0.48
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[2-(2-hydroxyphenyl)acetyl]-prop-2-ynylamino]acetic 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-[prop-2-ynyl-(2-pyridin-2-ylacetyl)amino]acetic acid
CID 79274079
N-ethyl-2-(2-methylphenyl)-N-prop-2-ynylacetamide
CID 78970730
2-[(2-amino-2-phenylacetyl)-prop-2-ynylamino]acetic acid
CID 79273974
2-[propanoyl(prop-2-ynyl)amino]acetic acid
CID 79280271
2-(2-chlorophenyl)-N-ethyl-N-prop-2-ynylacetamide
CID 78970866
2-[(2-aminoacetyl)-prop-2-ynylamino]acetic acid
CID 79275320
2-[[2-[(2-bromobenzoyl)amino]acetyl]-prop-2-ynylamino]acetic acid
CID 79271583
2-[2-oxo-2-[propyl(prop-2-ynyl)amino]ethyl]benzoic acid
CID 113431534
2-[(2-methoxyphenyl)methylcarbamoyl-prop-2-ynylamino]acetic acid
CID 79284197
2-(N-prop-2-ynylanilino)acetic acid
CID 60839094
2-[3-(4-aminophenyl)propanoyl-prop-2-ynylamino]acetic acid
CID 115341560
2-[[(2S)-2-amino-3-phenylpropanoyl]-prop-2-ynylamino]acetic acid
CID 79274998

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-hydroxyphenyl)acetyl]-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[[2-(2-hydroxyphenyl)acetyl]-prop-2-ynylamino]acetic acid (CID 80741246) is 2-[[2-(2-hydroxyphenyl)acetyl]-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[[2-(2-hydroxyphenyl)acetyl]-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[[2-(2-hydroxyphenyl)acetyl]-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)Cc1ccccc1O.
What is the InChIKey of 2-[[2-(2-hydroxyphenyl)acetyl]-prop-2-ynylamino]acetic acid?
The InChIKey is JOLIRFJBSHZCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-2-7-14(9-13(17)18)12(16)8-10-5-3-4-6-11(10)15/h1,3-6,15H,7-9H2,(H,17,18).
What are the key properties of 2-[[2-(2-hydroxyphenyl)acetyl]-prop-2-ynylamino]acetic acid?
2-[[2-(2-hydroxyphenyl)acetyl]-prop-2-ynylamino]acetic acid has a molecular weight of 247.25 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-hydroxyphenyl)acetyl]-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 80741246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).