3-amino-3-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]propanoic acid

C12H14N2O3S — CID 135366929

IUPAC3-amino-3-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]propanoic acid
SMILESCc1noc(C)c1-c1ccc(C(N)CC(=O)O)s1
InChIInChI=1S/C12H14N2O3S/c1-6-12(7(2)17-14-6)10-4-3-9(18-10)8(13)5-11(15)16/h3-4,8H,5,13H2,1-2H3,(H,15,16)
InChIKeyXWZLQGOSYUZFKE-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.49
Rot. Bonds4

About 3-amino-3-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]propanoic acid

3-amino-3-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]propanoic acid (PubChem CID 135366929) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 3-amino-3-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]propanoic acid
PubChem CID135366929
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name3-amino-3-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]propanoic acid
SMILESCc1noc(C)c1-c1ccc(C(N)CC(=O)O)s1
InChIInChI=1S/C12H14N2O3S/c1-6-12(7(2)17-14-6)10-4-3-9(18-10)8(13)5-11(15)16/h3-4,8H,5,13H2,1-2H3,(H,15,16)
InChIKeyXWZLQGOSYUZFKE-UHFFFAOYSA-N
XLogP2.49
TPSA89.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]propanoic acid?
The IUPAC name of 3-amino-3-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]propanoic acid (CID 135366929) is 3-amino-3-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]propanoic acid.
What is the SMILES notation for 3-amino-3-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]propanoic acid?
The canonical SMILES for 3-amino-3-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]propanoic acid is Cc1noc(C)c1-c1ccc(C(N)CC(=O)O)s1.
What is the InChIKey of 3-amino-3-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]propanoic acid?
The InChIKey is XWZLQGOSYUZFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-6-12(7(2)17-14-6)10-4-3-9(18-10)8(13)5-11(15)16/h3-4,8H,5,13H2,1-2H3,(H,15,16).
What are the key properties of 3-amino-3-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]propanoic acid?
3-amino-3-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]propanoic acid has a molecular weight of 266.32 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]propanoic acid is sourced from PubChem (CID 135366929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).