2-amino-4-methylsulfanyl-2-(1,3-oxazol-4-yl)butanoic acid

C8H12N2O3S — CID 144875097

IUPAC2-amino-4-methylsulfanyl-2-(1,3-oxazol-4-yl)butanoic acid
SMILESCSCCC(N)(C(=O)O)c1cocn1
InChIInChI=1S/C8H12N2O3S/c1-14-3-2-8(9,7(11)12)6-4-13-5-10-6/h4-5H,2-3,9H2,1H3,(H,11,12)
InChIKeyOPGATDJASTVJDD-UHFFFAOYSA-N
MW216.26 g/mol
LogP0.67
Rot. Bonds5

About 2-amino-4-methylsulfanyl-2-(1,3-oxazol-4-yl)butanoic acid

2-amino-4-methylsulfanyl-2-(1,3-oxazol-4-yl)butanoic acid (PubChem CID 144875097) has the molecular formula C8H12N2O3S and a molecular weight of 216.26 g/mol. Its IUPAC name is 2-amino-4-methylsulfanyl-2-(1,3-oxazol-4-yl)butanoic acid.

Molecular Properties

Compound Name2-amino-4-methylsulfanyl-2-(1,3-oxazol-4-yl)butanoic acid
PubChem CID144875097
Molecular FormulaC8H12N2O3S
Molecular Weight216.26 g/mol
Exact Mass216.06
IUPAC Name2-amino-4-methylsulfanyl-2-(1,3-oxazol-4-yl)butanoic acid
SMILESCSCCC(N)(C(=O)O)c1cocn1
InChIInChI=1S/C8H12N2O3S/c1-14-3-2-8(9,7(11)12)6-4-13-5-10-6/h4-5H,2-3,9H2,1H3,(H,11,12)
InChIKeyOPGATDJASTVJDD-UHFFFAOYSA-N
XLogP0.67
TPSA89.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylsulfanyl-2-(1,3-oxazol-4-yl)butanoic acid?
The IUPAC name of 2-amino-4-methylsulfanyl-2-(1,3-oxazol-4-yl)butanoic acid (CID 144875097) is 2-amino-4-methylsulfanyl-2-(1,3-oxazol-4-yl)butanoic acid.
What is the SMILES notation for 2-amino-4-methylsulfanyl-2-(1,3-oxazol-4-yl)butanoic acid?
The canonical SMILES for 2-amino-4-methylsulfanyl-2-(1,3-oxazol-4-yl)butanoic acid is CSCCC(N)(C(=O)O)c1cocn1.
What is the InChIKey of 2-amino-4-methylsulfanyl-2-(1,3-oxazol-4-yl)butanoic acid?
The InChIKey is OPGATDJASTVJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3S/c1-14-3-2-8(9,7(11)12)6-4-13-5-10-6/h4-5H,2-3,9H2,1H3,(H,11,12).
What are the key properties of 2-amino-4-methylsulfanyl-2-(1,3-oxazol-4-yl)butanoic acid?
2-amino-4-methylsulfanyl-2-(1,3-oxazol-4-yl)butanoic acid has a molecular weight of 216.26 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylsulfanyl-2-(1,3-oxazol-4-yl)butanoic acid is sourced from PubChem (CID 144875097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).