5-acetamido-2-(but-3-ynoylamino)benzoic acid

C13H12N2O4 — CID 114028463

IUPAC5-acetamido-2-(but-3-ynoylamino)benzoic acid
SMILESC#CCC(=O)Nc1ccc(NC(C)=O)cc1C(=O)O
InChIInChI=1S/C13H12N2O4/c1-3-4-12(17)15-11-6-5-9(14-8(2)16)7-10(11)13(18)19/h1,5-7H,4H2,2H3,(H,14,16)(H,15,17)(H,18,19)
InChIKeyHCWSFKJVDMMSAN-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.30
Rot. Bonds4

About 5-acetamido-2-(but-3-ynoylamino)benzoic acid

5-acetamido-2-(but-3-ynoylamino)benzoic acid (PubChem CID 114028463) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 5-acetamido-2-(but-3-ynoylamino)benzoic acid.

Molecular Properties

Compound Name5-acetamido-2-(but-3-ynoylamino)benzoic acid
PubChem CID114028463
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name5-acetamido-2-(but-3-ynoylamino)benzoic acid
SMILESC#CCC(=O)Nc1ccc(NC(C)=O)cc1C(=O)O
InChIInChI=1S/C13H12N2O4/c1-3-4-12(17)15-11-6-5-9(14-8(2)16)7-10(11)13(18)19/h1,5-7H,4H2,2H3,(H,14,16)(H,15,17)(H,18,19)
InChIKeyHCWSFKJVDMMSAN-UHFFFAOYSA-N
XLogP1.30
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.30
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

5-acetamido-2-[(2-acetamidoacetyl)amino]benzoic acid
CID 24705583
5-acetamido-2-[3-(ethylamino)propanoylamino]benzoic acid
CID 62836110
5-acetamido-2-[3-(methyldisulfanyl)propanoylamino]benzoic acid
CID 20813442
5-acetamido-2-(prop-2-enoylamino)benzoic acid
CID 24696899
2-acetamido-5-(phenylcarbamoylamino)benzoic acid
CID 3020564
5-acetamido-2-[2-(methylamino)propanoylamino]benzoic acid
CID 62638607
5-acetamido-2-[[(E)-2-cyanoethenyl]amino]benzoic acid
CID 135236730
5-acetamido-2-[[(2S)-2-amino-3-methylbutanoyl]amino]benzoic acid
CID 61157962
5-acetamido-2-(2-methylsulfanylethylcarbamoylamino)benzoic acid
CID 63957483
5-acetamido-2-(2H-triazole-4-carbonylamino)benzoic acid
CID 63283056
5-acetamido-2-(ethylsulfamoylamino)benzoic acid
CID 114805338
5-iodo-2-[[2-(prop-2-ynylamino)acetyl]amino]benzoic acid
CID 79271990

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-2-(but-3-ynoylamino)benzoic acid?
The IUPAC name of 5-acetamido-2-(but-3-ynoylamino)benzoic acid (CID 114028463) is 5-acetamido-2-(but-3-ynoylamino)benzoic acid.
What is the SMILES notation for 5-acetamido-2-(but-3-ynoylamino)benzoic acid?
The canonical SMILES for 5-acetamido-2-(but-3-ynoylamino)benzoic acid is C#CCC(=O)Nc1ccc(NC(C)=O)cc1C(=O)O.
What is the InChIKey of 5-acetamido-2-(but-3-ynoylamino)benzoic acid?
The InChIKey is HCWSFKJVDMMSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-3-4-12(17)15-11-6-5-9(14-8(2)16)7-10(11)13(18)19/h1,5-7H,4H2,2H3,(H,14,16)(H,15,17)(H,18,19).
What are the key properties of 5-acetamido-2-(but-3-ynoylamino)benzoic acid?
5-acetamido-2-(but-3-ynoylamino)benzoic acid has a molecular weight of 260.25 g/mol, XLogP of 1.30, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-2-(but-3-ynoylamino)benzoic acid is sourced from PubChem (CID 114028463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).