2-[(4-hydroxy-2-methylbenzoyl)amino]pent-4-ynoic acid

C13H13NO4 — CID 107670902

IUPAC2-[(4-hydroxy-2-methylbenzoyl)amino]pent-4-ynoic acid
SMILESC#CCC(NC(=O)c1ccc(O)cc1C)C(=O)O
InChIInChI=1S/C13H13NO4/c1-3-4-11(13(17)18)14-12(16)10-6-5-9(15)7-8(10)2/h1,5-7,11,15H,4H2,2H3,(H,14,16)(H,17,18)
InChIKeyVPXUFXGCGYEGNX-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.91
Rot. Bonds4

About 2-[(4-hydroxy-2-methylbenzoyl)amino]pent-4-ynoic acid

2-[(4-hydroxy-2-methylbenzoyl)amino]pent-4-ynoic acid (PubChem CID 107670902) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-[(4-hydroxy-2-methylbenzoyl)amino]pent-4-ynoic acid.

Molecular Properties

Compound Name2-[(4-hydroxy-2-methylbenzoyl)amino]pent-4-ynoic acid
PubChem CID107670902
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name2-[(4-hydroxy-2-methylbenzoyl)amino]pent-4-ynoic acid
SMILESC#CCC(NC(=O)c1ccc(O)cc1C)C(=O)O
InChIInChI=1S/C13H13NO4/c1-3-4-11(13(17)18)14-12(16)10-6-5-9(15)7-8(10)2/h1,5-7,11,15H,4H2,2H3,(H,14,16)(H,17,18)
InChIKeyVPXUFXGCGYEGNX-UHFFFAOYSA-N
XLogP0.91
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-hydroxy-2-[(4-hydroxy-2-methylbenzoyl)amino]butanoic acid
CID 114004847
2-[(4-hydroxy-2-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 107670694
2-[(3,5-dihydroxybenzoyl)amino]pent-4-ynoic acid
CID 107702805
2-[[ethyl-(5-hydroxy-2-methylphenyl)carbamoyl]amino]pent-4-ynoic acid
CID 107737068
N-(1-cyanopropan-2-yl)-4-hydroxy-2-methylbenzamide
CID 103865375
N-(1-cyanobutan-2-yl)-4-hydroxy-2-methylbenzamide
CID 75507222
4-hydroxy-N-(5-hydroxypentan-2-yl)-2-methylbenzamide
CID 103865756
5-[(4-hydroxy-2-methylbenzoyl)amino]-2-methylpentanoic acid
CID 107670917
N-(1-cyanobutyl)-4-hydroxy-2-methylbenzamide
CID 103865389
N-(2-bromo-1-phenylethyl)-4-hydroxy-2-methylbenzamide
CID 107673091
N-(2-amino-1-phenylethyl)-4-hydroxy-2-methylbenzamide
CID 107673314
N-(1-bromo-4-methylpentan-2-yl)-4-hydroxy-2-methylbenzamide
CID 107673096

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-2-methylbenzoyl)amino]pent-4-ynoic acid?
The IUPAC name of 2-[(4-hydroxy-2-methylbenzoyl)amino]pent-4-ynoic acid (CID 107670902) is 2-[(4-hydroxy-2-methylbenzoyl)amino]pent-4-ynoic acid.
What is the SMILES notation for 2-[(4-hydroxy-2-methylbenzoyl)amino]pent-4-ynoic acid?
The canonical SMILES for 2-[(4-hydroxy-2-methylbenzoyl)amino]pent-4-ynoic acid is C#CCC(NC(=O)c1ccc(O)cc1C)C(=O)O.
What is the InChIKey of 2-[(4-hydroxy-2-methylbenzoyl)amino]pent-4-ynoic acid?
The InChIKey is VPXUFXGCGYEGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-3-4-11(13(17)18)14-12(16)10-6-5-9(15)7-8(10)2/h1,5-7,11,15H,4H2,2H3,(H,14,16)(H,17,18).
What are the key properties of 2-[(4-hydroxy-2-methylbenzoyl)amino]pent-4-ynoic acid?
2-[(4-hydroxy-2-methylbenzoyl)amino]pent-4-ynoic acid has a molecular weight of 247.25 g/mol, XLogP of 0.91, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-2-methylbenzoyl)amino]pent-4-ynoic acid is sourced from PubChem (CID 107670902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).