3-[(3-ethynylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid

C14H16N2O3 — CID 113308066

IUPAC3-[(3-ethynylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid
SMILESC#Cc1cccc(NC(=O)NCC(C)(C)C(=O)O)c1
InChIInChI=1S/C14H16N2O3/c1-4-10-6-5-7-11(8-10)16-13(19)15-9-14(2,3)12(17)18/h1,5-8H,9H2,2-3H3,(H,17,18)(H2,15,16,19)
InChIKeyDTTLFEKYDRPMRO-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.90
Rot. Bonds4

About 3-[(3-ethynylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid

3-[(3-ethynylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid (PubChem CID 113308066) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 3-[(3-ethynylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(3-ethynylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid
PubChem CID113308066
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name3-[(3-ethynylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid
SMILESC#Cc1cccc(NC(=O)NCC(C)(C)C(=O)O)c1
InChIInChI=1S/C14H16N2O3/c1-4-10-6-5-7-11(8-10)16-13(19)15-9-14(2,3)12(17)18/h1,5-8H,9H2,2-3H3,(H,17,18)(H2,15,16,19)
InChIKeyDTTLFEKYDRPMRO-UHFFFAOYSA-N
XLogP1.90
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.90
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-hydroxy-2-methylpropanoic acid
CID 66173240
2-[(3-ethynylphenyl)carbamoylamino]-2-methylpropanoic acid
CID 61266328
1-(3-ethynylphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 115583941
1-(3-ethynylphenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111473534
2,2-dimethyl-3-[(3-methylsulfanylphenyl)carbamoylamino]propanoic acid
CID 113308072
3-[[3-(dimethylamino)phenyl]carbamoylamino]-2,2-dimethylpropanoic acid
CID 115428993
3-(3-ethynylanilino)-2-hydroxy-2-methylpropanoic acid
CID 104643569
1-(3-ethynylphenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 110894493
1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-(3-ethynylphenyl)urea
CID 111473538
N-[3-[(3-ethynylphenyl)carbamoylamino]propyl]acetamide
CID 47033358
3-[(3-ethynylphenyl)carbamoylamino]benzoic acid
CID 61192538
N-(3-ethynylphenyl)-2-[[3-(2-phenylethynyl)phenyl]carbamoylamino]acetamide
CID 112838330

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethynylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(3-ethynylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid (CID 113308066) is 3-[(3-ethynylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(3-ethynylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(3-ethynylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid is C#Cc1cccc(NC(=O)NCC(C)(C)C(=O)O)c1.
What is the InChIKey of 3-[(3-ethynylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid?
The InChIKey is DTTLFEKYDRPMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-4-10-6-5-7-11(8-10)16-13(19)15-9-14(2,3)12(17)18/h1,5-8H,9H2,2-3H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-[(3-ethynylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid?
3-[(3-ethynylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid has a molecular weight of 260.29 g/mol, XLogP of 1.90, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethynylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 113308066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).