2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]propanoic acid

C13H15NO4S — CID 4920170

IUPAC2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]propanoic acid
SMILESCC(NC(=O)c1ccc(C#CC(C)(C)O)s1)C(=O)O
InChIInChI=1S/C13H15NO4S/c1-8(12(16)17)14-11(15)10-5-4-9(19-10)6-7-13(2,3)18/h4-5,8,18H,1-3H3,(H,14,15)(H,16,17)
InChIKeyOUZUJMBEZVWQFE-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.07
Rot. Bonds3

About 2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]propanoic acid

2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]propanoic acid (PubChem CID 4920170) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]propanoic acid
PubChem CID4920170
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]propanoic acid
SMILESCC(NC(=O)c1ccc(C#CC(C)(C)O)s1)C(=O)O
InChIInChI=1S/C13H15NO4S/c1-8(12(16)17)14-11(15)10-5-4-9(19-10)6-7-13(2,3)18/h4-5,8,18H,1-3H3,(H,14,15)(H,16,17)
InChIKeyOUZUJMBEZVWQFE-UHFFFAOYSA-N
XLogP1.07
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]propanoic acid?
The IUPAC name of 2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]propanoic acid (CID 4920170) is 2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]propanoic acid is CC(NC(=O)c1ccc(C#CC(C)(C)O)s1)C(=O)O.
What is the InChIKey of 2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]propanoic acid?
The InChIKey is OUZUJMBEZVWQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-8(12(16)17)14-11(15)10-5-4-9(19-10)6-7-13(2,3)18/h4-5,8,18H,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]propanoic acid?
2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]propanoic acid has a molecular weight of 281.33 g/mol, XLogP of 1.07, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 4920170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).