2-[3-(2-methylbut-3-yn-2-ylcarbamoylamino)phenyl]acetic acid

C14H16N2O3 — CID 65350091

IUPAC2-[3-(2-methylbut-3-yn-2-ylcarbamoylamino)phenyl]acetic acid
SMILESC#CC(C)(C)NC(=O)Nc1cccc(CC(=O)O)c1
InChIInChI=1S/C14H16N2O3/c1-4-14(2,3)16-13(19)15-11-7-5-6-10(8-11)9-12(17)18/h1,5-8H,9H2,2-3H3,(H,17,18)(H2,15,16,19)
InChIKeyVTBGCKNWXZCJJC-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.85
Rot. Bonds4

About 2-[3-(2-methylbut-3-yn-2-ylcarbamoylamino)phenyl]acetic acid

2-[3-(2-methylbut-3-yn-2-ylcarbamoylamino)phenyl]acetic acid (PubChem CID 65350091) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-[3-(2-methylbut-3-yn-2-ylcarbamoylamino)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(2-methylbut-3-yn-2-ylcarbamoylamino)phenyl]acetic acid
PubChem CID65350091
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name2-[3-(2-methylbut-3-yn-2-ylcarbamoylamino)phenyl]acetic acid
SMILESC#CC(C)(C)NC(=O)Nc1cccc(CC(=O)O)c1
InChIInChI=1S/C14H16N2O3/c1-4-14(2,3)16-13(19)15-11-7-5-6-10(8-11)9-12(17)18/h1,5-8H,9H2,2-3H3,(H,17,18)(H2,15,16,19)
InChIKeyVTBGCKNWXZCJJC-UHFFFAOYSA-N
XLogP1.85
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 ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[3-(2-methylbut-3-yn-2-ylcarbamoylamino)phenyl]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-[3-(methylcarbamoylamino)phenyl]acetic acid;hydrochloride
CID 70623172
2-[3-(2,2-dimethylpropanoylamino)phenyl]acetic acid
CID 28759434
3-[3-(tert-butylcarbamoylamino)phenyl]propanoic acid
CID 115339448
2-[3-(methoxycarbonylamino)phenyl]acetic acid
CID 21387794
2-[3-[(4-iodophenyl)carbamoylamino]phenyl]acetic acid
CID 65345675
2-[3-(pyrimidin-5-ylcarbamoylamino)phenyl]acetic acid
CID 107589141
2-[3-[2-(methylamino)propanoylamino]phenyl]acetic acid
CID 65350474
2-[3-[[(2R)-2-aminopropanoyl]amino]phenyl]acetic acid
CID 65350383
2-[3-[(1-ethylcyclopropanecarbonyl)amino]phenyl]acetic acid
CID 119351811
2-[3-(3-methoxypropylcarbamoylamino)phenyl]acetic acid
CID 65345451
2-[3-[(6-amino-4,4-dimethylhexanoyl)amino]phenyl]acetic acid
CID 65349861
2-(3-hydrazinylphenyl)acetic acid
CID 57090948

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylbut-3-yn-2-ylcarbamoylamino)phenyl]acetic acid?
The IUPAC name of 2-[3-(2-methylbut-3-yn-2-ylcarbamoylamino)phenyl]acetic acid (CID 65350091) is 2-[3-(2-methylbut-3-yn-2-ylcarbamoylamino)phenyl]acetic acid.
What is the SMILES notation for 2-[3-(2-methylbut-3-yn-2-ylcarbamoylamino)phenyl]acetic acid?
The canonical SMILES for 2-[3-(2-methylbut-3-yn-2-ylcarbamoylamino)phenyl]acetic acid is C#CC(C)(C)NC(=O)Nc1cccc(CC(=O)O)c1.
What is the InChIKey of 2-[3-(2-methylbut-3-yn-2-ylcarbamoylamino)phenyl]acetic acid?
The InChIKey is VTBGCKNWXZCJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-4-14(2,3)16-13(19)15-11-7-5-6-10(8-11)9-12(17)18/h1,5-8H,9H2,2-3H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[3-(2-methylbut-3-yn-2-ylcarbamoylamino)phenyl]acetic acid?
2-[3-(2-methylbut-3-yn-2-ylcarbamoylamino)phenyl]acetic acid has a molecular weight of 260.29 g/mol, XLogP of 1.85, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylbut-3-yn-2-ylcarbamoylamino)phenyl]acetic acid is sourced from PubChem (CID 65350091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).