3-[(3-ethynylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid

C13H14N2O4 — CID 66173240

IUPAC3-[(3-ethynylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESC#Cc1cccc(NC(=O)NCC(C)(O)C(=O)O)c1
InChIInChI=1S/C13H14N2O4/c1-3-9-5-4-6-10(7-9)15-12(18)14-8-13(2,19)11(16)17/h1,4-7,19H,8H2,2H3,(H,16,17)(H2,14,15,18)
InChIKeyCECRLQGLUBPYFN-UHFFFAOYSA-N
MW262.26 g/mol
LogP0.62
Rot. Bonds4

About 3-[(3-ethynylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid

3-[(3-ethynylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 66173240) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 3-[(3-ethynylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(3-ethynylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
PubChem CID66173240
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name3-[(3-ethynylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESC#Cc1cccc(NC(=O)NCC(C)(O)C(=O)O)c1
InChIInChI=1S/C13H14N2O4/c1-3-9-5-4-6-10(7-9)15-12(18)14-8-13(2,19)11(16)17/h1,4-7,19H,8H2,2H3,(H,16,17)(H2,14,15,18)
InChIKeyCECRLQGLUBPYFN-UHFFFAOYSA-N
XLogP0.62
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 50.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(3-ethynylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic 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

3-[(3-ethynylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 113308066
3-(3-ethynylanilino)-2-hydroxy-2-methylpropanoic acid
CID 104643569
1-(3-ethynylphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 115583941
1-(3-ethynylphenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111473534
2-[(3-ethynylphenyl)carbamoylamino]-2-methylpropanoic acid
CID 61266328
1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-(3-ethynylphenyl)urea
CID 111473538
N-[3-[(3-ethynylphenyl)carbamoylamino]propyl]acetamide
CID 47033358
1-(3-ethynylphenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 110894493
3-[(3-ethynylphenyl)carbamoylamino]benzoic acid
CID 61192538
N-(3-ethynylphenyl)-2-[[3-(2-phenylethynyl)phenyl]carbamoylamino]acetamide
CID 112838330
1-(3-ethynylphenyl)-3-(2-hydroxy-4-methylpentyl)urea
CID 111431275
6-[(3-ethynylphenyl)carbamoylamino]-6-oxohexanoic acid
CID 43447186

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethynylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[(3-ethynylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid (CID 66173240) is 3-[(3-ethynylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[(3-ethynylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[(3-ethynylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid is C#Cc1cccc(NC(=O)NCC(C)(O)C(=O)O)c1.
What is the InChIKey of 3-[(3-ethynylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is CECRLQGLUBPYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-3-9-5-4-6-10(7-9)15-12(18)14-8-13(2,19)11(16)17/h1,4-7,19H,8H2,2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-[(3-ethynylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
3-[(3-ethynylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 262.26 g/mol, XLogP of 0.62, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethynylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 66173240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).