3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]propanoic acid

C9H13NO4S — CID 66156614

IUPAC3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]propanoic acid
SMILESCOCc1cc(CSCCC(=O)O)no1
InChIInChI=1S/C9H13NO4S/c1-13-5-8-4-7(10-14-8)6-15-3-2-9(11)12/h4H,2-3,5-6H2,1H3,(H,11,12)
InChIKeyBOXNAIOJENHMBC-UHFFFAOYSA-N
MW231.27 g/mol
LogP1.53
Rot. Bonds7

About 3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]propanoic acid

3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]propanoic acid (PubChem CID 66156614) has the molecular formula C9H13NO4S and a molecular weight of 231.27 g/mol. Its IUPAC name is 3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]propanoic acid
PubChem CID66156614
Molecular FormulaC9H13NO4S
Molecular Weight231.27 g/mol
Exact Mass231.06
IUPAC Name3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]propanoic acid
SMILESCOCc1cc(CSCCC(=O)O)no1
InChIInChI=1S/C9H13NO4S/c1-13-5-8-4-7(10-14-8)6-15-3-2-9(11)12/h4H,2-3,5-6H2,1H3,(H,11,12)
InChIKeyBOXNAIOJENHMBC-UHFFFAOYSA-N
XLogP1.53
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 51.53
H-Bond Donors ≤ 51
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 3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]propanoic acid?
The IUPAC name of 3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]propanoic acid (CID 66156614) is 3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]propanoic acid is COCc1cc(CSCCC(=O)O)no1.
What is the InChIKey of 3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]propanoic acid?
The InChIKey is BOXNAIOJENHMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4S/c1-13-5-8-4-7(10-14-8)6-15-3-2-9(11)12/h4H,2-3,5-6H2,1H3,(H,11,12).
What are the key properties of 3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]propanoic acid?
3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]propanoic acid has a molecular weight of 231.27 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 66156614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).