3-[2-oxo-2-[(3-propan-2-yl-1,2-oxazol-5-yl)amino]ethyl]sulfanylpropanoic acid

C11H16N2O4S — CID 43238022

IUPAC3-[2-oxo-2-[(3-propan-2-yl-1,2-oxazol-5-yl)amino]ethyl]sulfanylpropanoic acid
SMILESCC(C)c1cc(NC(=O)CSCCC(=O)O)on1
InChIInChI=1S/C11H16N2O4S/c1-7(2)8-5-10(17-13-8)12-9(14)6-18-4-3-11(15)16/h5,7H,3-4,6H2,1-2H3,(H,12,14)(H,15,16)
InChIKeyCVVMOKVRMVWHRJ-UHFFFAOYSA-N
MW272.33 g/mol
LogP1.94
Rot. Bonds7

About 3-[2-oxo-2-[(3-propan-2-yl-1,2-oxazol-5-yl)amino]ethyl]sulfanylpropanoic acid

3-[2-oxo-2-[(3-propan-2-yl-1,2-oxazol-5-yl)amino]ethyl]sulfanylpropanoic acid (PubChem CID 43238022) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is 3-[2-oxo-2-[(3-propan-2-yl-1,2-oxazol-5-yl)amino]ethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-oxo-2-[(3-propan-2-yl-1,2-oxazol-5-yl)amino]ethyl]sulfanylpropanoic acid
PubChem CID43238022
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Name3-[2-oxo-2-[(3-propan-2-yl-1,2-oxazol-5-yl)amino]ethyl]sulfanylpropanoic acid
SMILESCC(C)c1cc(NC(=O)CSCCC(=O)O)on1
InChIInChI=1S/C11H16N2O4S/c1-7(2)8-5-10(17-13-8)12-9(14)6-18-4-3-11(15)16/h5,7H,3-4,6H2,1-2H3,(H,12,14)(H,15,16)
InChIKeyCVVMOKVRMVWHRJ-UHFFFAOYSA-N
XLogP1.94
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 51.94
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 3-[2-oxo-2-[(3-propan-2-yl-1,2-oxazol-5-yl)amino]ethyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-oxo-2-[(3-propan-2-yl-1,2-oxazol-5-yl)amino]ethyl]sulfanylpropanoic acid (CID 43238022) is 3-[2-oxo-2-[(3-propan-2-yl-1,2-oxazol-5-yl)amino]ethyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-oxo-2-[(3-propan-2-yl-1,2-oxazol-5-yl)amino]ethyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-oxo-2-[(3-propan-2-yl-1,2-oxazol-5-yl)amino]ethyl]sulfanylpropanoic acid is CC(C)c1cc(NC(=O)CSCCC(=O)O)on1.
What is the InChIKey of 3-[2-oxo-2-[(3-propan-2-yl-1,2-oxazol-5-yl)amino]ethyl]sulfanylpropanoic acid?
The InChIKey is CVVMOKVRMVWHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-7(2)8-5-10(17-13-8)12-9(14)6-18-4-3-11(15)16/h5,7H,3-4,6H2,1-2H3,(H,12,14)(H,15,16).
What are the key properties of 3-[2-oxo-2-[(3-propan-2-yl-1,2-oxazol-5-yl)amino]ethyl]sulfanylpropanoic acid?
3-[2-oxo-2-[(3-propan-2-yl-1,2-oxazol-5-yl)amino]ethyl]sulfanylpropanoic acid has a molecular weight of 272.33 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-[(3-propan-2-yl-1,2-oxazol-5-yl)amino]ethyl]sulfanylpropanoic acid is sourced from PubChem (CID 43238022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).