propan-2-yl 2-(2-sulfanylpropanoylamino)acetate

C8H15NO3S — CID 86138159

IUPACpropan-2-yl 2-(2-sulfanylpropanoylamino)acetate
SMILESCC(C)OC(=O)CNC(=O)C(C)S
InChIInChI=1S/C8H15NO3S/c1-5(2)12-7(10)4-9-8(11)6(3)13/h5-6,13H,4H2,1-3H3,(H,9,11)
InChIKeyMMXNPIVUXOFKQB-UHFFFAOYSA-N
MW205.28 g/mol
LogP0.37
Rot. Bonds4

About propan-2-yl 2-(2-sulfanylpropanoylamino)acetate

propan-2-yl 2-(2-sulfanylpropanoylamino)acetate (PubChem CID 86138159) has the molecular formula C8H15NO3S and a molecular weight of 205.28 g/mol. Its IUPAC name is propan-2-yl 2-(2-sulfanylpropanoylamino)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(2-sulfanylpropanoylamino)acetate
PubChem CID86138159
Molecular FormulaC8H15NO3S
Molecular Weight205.28 g/mol
Exact Mass205.08
IUPAC Namepropan-2-yl 2-(2-sulfanylpropanoylamino)acetate
SMILESCC(C)OC(=O)CNC(=O)C(C)S
InChIInChI=1S/C8H15NO3S/c1-5(2)12-7(10)4-9-8(11)6(3)13/h5-6,13H,4H2,1-3H3,(H,9,11)
InChIKeyMMXNPIVUXOFKQB-UHFFFAOYSA-N
XLogP0.37
TPSA55.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(2-sulfanylpropanoylamino)acetate?
The IUPAC name of propan-2-yl 2-(2-sulfanylpropanoylamino)acetate (CID 86138159) is propan-2-yl 2-(2-sulfanylpropanoylamino)acetate.
What is the SMILES notation for propan-2-yl 2-(2-sulfanylpropanoylamino)acetate?
The canonical SMILES for propan-2-yl 2-(2-sulfanylpropanoylamino)acetate is CC(C)OC(=O)CNC(=O)C(C)S.
What is the InChIKey of propan-2-yl 2-(2-sulfanylpropanoylamino)acetate?
The InChIKey is MMXNPIVUXOFKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3S/c1-5(2)12-7(10)4-9-8(11)6(3)13/h5-6,13H,4H2,1-3H3,(H,9,11).
What are the key properties of propan-2-yl 2-(2-sulfanylpropanoylamino)acetate?
propan-2-yl 2-(2-sulfanylpropanoylamino)acetate has a molecular weight of 205.28 g/mol, XLogP of 0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(2-sulfanylpropanoylamino)acetate is sourced from PubChem (CID 86138159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).