2-[1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]azetidin-3-yl]propanoic acid

C14H20N2O4S — CID 116681430

IUPAC2-[1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]azetidin-3-yl]propanoic acid
SMILESCc1noc(C)c1CSCC(=O)N1CC(C(C)C(=O)O)C1
InChIInChI=1S/C14H20N2O4S/c1-8(14(18)19)11-4-16(5-11)13(17)7-21-6-12-9(2)15-20-10(12)3/h8,11H,4-7H2,1-3H3,(H,18,19)
InChIKeyZIZMLIMQTVPZTM-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.70
Rot. Bonds6

About 2-[1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]azetidin-3-yl]propanoic acid

2-[1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]azetidin-3-yl]propanoic acid (PubChem CID 116681430) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-[1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]azetidin-3-yl]propanoic acid
PubChem CID116681430
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name2-[1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]azetidin-3-yl]propanoic acid
SMILESCc1noc(C)c1CSCC(=O)N1CC(C(C)C(=O)O)C1
InChIInChI=1S/C14H20N2O4S/c1-8(14(18)19)11-4-16(5-11)13(17)7-21-6-12-9(2)15-20-10(12)3/h8,11H,4-7H2,1-3H3,(H,18,19)
InChIKeyZIZMLIMQTVPZTM-UHFFFAOYSA-N
XLogP1.70
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]azetidin-3-yl]propanoic acid with MolForge

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Related Compounds

2-[1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]azetidin-3-yl]propanoic acid
CID 116681238
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-piperidin-1-ylethanone
CID 60623834
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 60623823
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]ethanone
CID 102934323
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-(4-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 114680018
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetic acid
CID 2106598
1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]piperidine-4-carboxamide
CID 39951683
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]ethanone
CID 119634816
methyl 1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]piperidine-4-carboxylate
CID 112777806
1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 43171338
2-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)azetidin-3-yl]propanoic acid
CID 116680882
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103727206

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]azetidin-3-yl]propanoic acid (CID 116681430) is 2-[1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]azetidin-3-yl]propanoic acid is Cc1noc(C)c1CSCC(=O)N1CC(C(C)C(=O)O)C1.
What is the InChIKey of 2-[1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]azetidin-3-yl]propanoic acid?
The InChIKey is ZIZMLIMQTVPZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-8(14(18)19)11-4-16(5-11)13(17)7-21-6-12-9(2)15-20-10(12)3/h8,11H,4-7H2,1-3H3,(H,18,19).
What are the key properties of 2-[1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]azetidin-3-yl]propanoic acid?
2-[1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]azetidin-3-yl]propanoic acid has a molecular weight of 312.39 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetyl]azetidin-3-yl]propanoic acid is sourced from PubChem (CID 116681430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).