5-(3-aminobutylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid

C9H14N2O3S — CID 66233012

IUPAC5-(3-aminobutylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid
SMILESCC(N)CCSCc1cc(C(=O)O)no1
InChIInChI=1S/C9H14N2O3S/c1-6(10)2-3-15-5-7-4-8(9(12)13)11-14-7/h4,6H,2-3,5,10H2,1H3,(H,12,13)
InChIKeyTXEFGBULWZMGLL-UHFFFAOYSA-N
MW230.29 g/mol
LogP1.34
Rot. Bonds6

About 5-(3-aminobutylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid

5-(3-aminobutylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid (PubChem CID 66233012) has the molecular formula C9H14N2O3S and a molecular weight of 230.29 g/mol. Its IUPAC name is 5-(3-aminobutylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-aminobutylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid
PubChem CID66233012
Molecular FormulaC9H14N2O3S
Molecular Weight230.29 g/mol
Exact Mass230.07
IUPAC Name5-(3-aminobutylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid
SMILESCC(N)CCSCc1cc(C(=O)O)no1
InChIInChI=1S/C9H14N2O3S/c1-6(10)2-3-15-5-7-4-8(9(12)13)11-14-7/h4,6H,2-3,5,10H2,1H3,(H,12,13)
InChIKeyTXEFGBULWZMGLL-UHFFFAOYSA-N
XLogP1.34
TPSA89.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-aminobutylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(3-aminobutylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid (CID 66233012) is 5-(3-aminobutylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(3-aminobutylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(3-aminobutylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid is CC(N)CCSCc1cc(C(=O)O)no1.
What is the InChIKey of 5-(3-aminobutylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid?
The InChIKey is TXEFGBULWZMGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S/c1-6(10)2-3-15-5-7-4-8(9(12)13)11-14-7/h4,6H,2-3,5,10H2,1H3,(H,12,13).
What are the key properties of 5-(3-aminobutylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid?
5-(3-aminobutylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid has a molecular weight of 230.29 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminobutylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 66233012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).