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

C13H14N2O3 — CID 61266328

IUPAC2-[(3-ethynylphenyl)carbamoylamino]-2-methylpropanoic acid
SMILESC#Cc1cccc(NC(=O)NC(C)(C)C(=O)O)c1
InChIInChI=1S/C13H14N2O3/c1-4-9-6-5-7-10(8-9)14-12(18)15-13(2,3)11(16)17/h1,5-8H,2-3H3,(H,16,17)(H2,14,15,18)
InChIKeyONTLTZLSJBUXDI-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.65
Rot. Bonds3

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

2-[(3-ethynylphenyl)carbamoylamino]-2-methylpropanoic acid (PubChem CID 61266328) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-[(3-ethynylphenyl)carbamoylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(3-ethynylphenyl)carbamoylamino]-2-methylpropanoic acid
PubChem CID61266328
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name2-[(3-ethynylphenyl)carbamoylamino]-2-methylpropanoic acid
SMILESC#Cc1cccc(NC(=O)NC(C)(C)C(=O)O)c1
InChIInChI=1S/C13H14N2O3/c1-4-9-6-5-7-10(8-9)14-12(18)15-13(2,3)11(16)17/h1,5-8H,2-3H3,(H,16,17)(H2,14,15,18)
InChIKeyONTLTZLSJBUXDI-UHFFFAOYSA-N
XLogP1.65
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-ethynylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 113308066
1-(3-ethynylphenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 110894493
3-[(3-ethynylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66173240
3-[(3-ethynylphenyl)carbamoylamino]benzoic acid
CID 61192538
3-(3-ethynylanilino)-2-hydroxy-2-methylpropanoic acid
CID 104643569
2-methyl-2-[(3-sulfamoylphenyl)carbamoylamino]propanoic acid
CID 61266531
4-tert-butyl-N-(3-ethynylphenyl)benzamide
CID 60712469
N-[3-[(3-ethynylphenyl)carbamoylamino]propyl]acetamide
CID 47033358
3-[(3-cyanophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid
CID 65266203
1-(3-ethynylphenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111473534
2-[(3-butan-2-yloxyphenyl)carbamoylamino]-2-methylpropanoic acid
CID 62329609
1-(3-ethynylphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 115583941

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethynylphenyl)carbamoylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(3-ethynylphenyl)carbamoylamino]-2-methylpropanoic acid (CID 61266328) is 2-[(3-ethynylphenyl)carbamoylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(3-ethynylphenyl)carbamoylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(3-ethynylphenyl)carbamoylamino]-2-methylpropanoic acid is C#Cc1cccc(NC(=O)NC(C)(C)C(=O)O)c1.
What is the InChIKey of 2-[(3-ethynylphenyl)carbamoylamino]-2-methylpropanoic acid?
The InChIKey is ONTLTZLSJBUXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-4-9-6-5-7-10(8-9)14-12(18)15-13(2,3)11(16)17/h1,5-8H,2-3H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-[(3-ethynylphenyl)carbamoylamino]-2-methylpropanoic acid?
2-[(3-ethynylphenyl)carbamoylamino]-2-methylpropanoic acid has a molecular weight of 246.27 g/mol, XLogP of 1.65, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethynylphenyl)carbamoylamino]-2-methylpropanoic acid is sourced from PubChem (CID 61266328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).