[(2R)-4-methyl-3-oxopentan-2-yl] (2R)-2-acetamido-3-sulfanylpropanoate

C11H19NO4S — CID 159000199

IUPAC[(2R)-4-methyl-3-oxopentan-2-yl] (2R)-2-acetamido-3-sulfanylpropanoate
SMILESCC(=O)N[C@@H](CS)C(=O)O[C@H](C)C(=O)C(C)C
InChIInChI=1S/C11H19NO4S/c1-6(2)10(14)7(3)16-11(15)9(5-17)12-8(4)13/h6-7,9,17H,5H2,1-4H3,(H,12,13)/t7-,9+/m1/s1
InChIKeyJRGCIOKHQIUWGN-APPZFPTMSA-N
MW261.34 g/mol
LogP0.58
Rot. Bonds6

About [(2R)-4-methyl-3-oxopentan-2-yl] (2R)-2-acetamido-3-sulfanylpropanoate

[(2R)-4-methyl-3-oxopentan-2-yl] (2R)-2-acetamido-3-sulfanylpropanoate (PubChem CID 159000199) has the molecular formula C11H19NO4S and a molecular weight of 261.34 g/mol. Its IUPAC name is [(2R)-4-methyl-3-oxopentan-2-yl] (2R)-2-acetamido-3-sulfanylpropanoate.

Molecular Properties

Compound Name[(2R)-4-methyl-3-oxopentan-2-yl] (2R)-2-acetamido-3-sulfanylpropanoate
PubChem CID159000199
Molecular FormulaC11H19NO4S
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Name[(2R)-4-methyl-3-oxopentan-2-yl] (2R)-2-acetamido-3-sulfanylpropanoate
SMILESCC(=O)N[C@@H](CS)C(=O)O[C@H](C)C(=O)C(C)C
InChIInChI=1S/C11H19NO4S/c1-6(2)10(14)7(3)16-11(15)9(5-17)12-8(4)13/h6-7,9,17H,5H2,1-4H3,(H,12,13)/t7-,9+/m1/s1
InChIKeyJRGCIOKHQIUWGN-APPZFPTMSA-N
XLogP0.58
TPSA72.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-3-methylbutan-2-yl] (2R)-2-acetamido-3-sulfanylpropanoate
CID 170446459
1-propan-2-yloxyethyl 2-acetamido-3-sulfanylpropanoate
CID 163263944
1-methoxyethyl 2-acetamido-3-sulfanylpropanoate
CID 163263817
2-hydroxypropanoyl 2-acetamido-3-sulfanylpropaneperoxoate
CID 138986918
2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-acetamido-3-sulfanylpropanoate
CID 107770080
phosphono (2R)-2-acetamido-3-sulfanylpropanoate
CID 174794076
ethane;N-[(2R)-3-oxo-1-sulfanylbutan-2-yl]acetamide
CID 144564571
(2S)-2-acetamido-3-sulfanylpropanoic acid;bis((2R)-2-acetamido-3-sulfanylpropanoic acid)
CID 87596071
2-acetamido-3-sulfanylpropanethioic S-acid
CID 89034608
2-acetamido-N-propan-2-yl-3-sulfanylpropanamide
CID 88909683
3-methoxypropyl (2R)-2-acetamido-3-sulfanylpropanoate
CID 107775731
2-acetamido-3-sulfanylpropanoic acid;azane
CID 14369897

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-methyl-3-oxopentan-2-yl] (2R)-2-acetamido-3-sulfanylpropanoate?
The IUPAC name of [(2R)-4-methyl-3-oxopentan-2-yl] (2R)-2-acetamido-3-sulfanylpropanoate (CID 159000199) is [(2R)-4-methyl-3-oxopentan-2-yl] (2R)-2-acetamido-3-sulfanylpropanoate.
What is the SMILES notation for [(2R)-4-methyl-3-oxopentan-2-yl] (2R)-2-acetamido-3-sulfanylpropanoate?
The canonical SMILES for [(2R)-4-methyl-3-oxopentan-2-yl] (2R)-2-acetamido-3-sulfanylpropanoate is CC(=O)N[C@@H](CS)C(=O)O[C@H](C)C(=O)C(C)C.
What is the InChIKey of [(2R)-4-methyl-3-oxopentan-2-yl] (2R)-2-acetamido-3-sulfanylpropanoate?
The InChIKey is JRGCIOKHQIUWGN-APPZFPTMSA-N. The full InChI is InChI=1S/C11H19NO4S/c1-6(2)10(14)7(3)16-11(15)9(5-17)12-8(4)13/h6-7,9,17H,5H2,1-4H3,(H,12,13)/t7-,9+/m1/s1.
What are the key properties of [(2R)-4-methyl-3-oxopentan-2-yl] (2R)-2-acetamido-3-sulfanylpropanoate?
[(2R)-4-methyl-3-oxopentan-2-yl] (2R)-2-acetamido-3-sulfanylpropanoate has a molecular weight of 261.34 g/mol, XLogP of 0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-methyl-3-oxopentan-2-yl] (2R)-2-acetamido-3-sulfanylpropanoate is sourced from PubChem (CID 159000199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).