1-propan-2-yloxyethyl 2-acetamido-3-sulfanylpropanoate

C10H19NO4S — CID 163263944

IUPAC1-propan-2-yloxyethyl 2-acetamido-3-sulfanylpropanoate
SMILESCC(=O)NC(CS)C(=O)OC(C)OC(C)C
InChIInChI=1S/C10H19NO4S/c1-6(2)14-8(4)15-10(13)9(5-16)11-7(3)12/h6,8-9,16H,5H2,1-4H3,(H,11,12)
InChIKeyBRYCHADDWBAENE-UHFFFAOYSA-N
MW249.33 g/mol
LogP0.74
Rot. Bonds6

About 1-propan-2-yloxyethyl 2-acetamido-3-sulfanylpropanoate

1-propan-2-yloxyethyl 2-acetamido-3-sulfanylpropanoate (PubChem CID 163263944) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is 1-propan-2-yloxyethyl 2-acetamido-3-sulfanylpropanoate.

Molecular Properties

Compound Name1-propan-2-yloxyethyl 2-acetamido-3-sulfanylpropanoate
PubChem CID163263944
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name1-propan-2-yloxyethyl 2-acetamido-3-sulfanylpropanoate
SMILESCC(=O)NC(CS)C(=O)OC(C)OC(C)C
InChIInChI=1S/C10H19NO4S/c1-6(2)14-8(4)15-10(13)9(5-16)11-7(3)12/h6,8-9,16H,5H2,1-4H3,(H,11,12)
InChIKeyBRYCHADDWBAENE-UHFFFAOYSA-N
XLogP0.74
TPSA64.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-methoxyethyl 2-acetamido-3-sulfanylpropanoate
CID 163263817
[(2R)-3-methylbutan-2-yl] (2R)-2-acetamido-3-sulfanylpropanoate
CID 170446459
[(2R)-4-methyl-3-oxopentan-2-yl] (2R)-2-acetamido-3-sulfanylpropanoate
CID 159000199
2-hydroxypropanoyl 2-acetamido-3-sulfanylpropaneperoxoate
CID 138986918
2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-acetamido-3-sulfanylpropanoate
CID 107770080
propan-2-yl 2-acetamido-3-hydroxypropanoate
CID 75094884
phosphono (2R)-2-acetamido-3-sulfanylpropanoate
CID 174794076
(3S)-3-acetamido-4-oxo-4-propan-2-yloxybutanoic acid
CID 71355612
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

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yloxyethyl 2-acetamido-3-sulfanylpropanoate?
The IUPAC name of 1-propan-2-yloxyethyl 2-acetamido-3-sulfanylpropanoate (CID 163263944) is 1-propan-2-yloxyethyl 2-acetamido-3-sulfanylpropanoate.
What is the SMILES notation for 1-propan-2-yloxyethyl 2-acetamido-3-sulfanylpropanoate?
The canonical SMILES for 1-propan-2-yloxyethyl 2-acetamido-3-sulfanylpropanoate is CC(=O)NC(CS)C(=O)OC(C)OC(C)C.
What is the InChIKey of 1-propan-2-yloxyethyl 2-acetamido-3-sulfanylpropanoate?
The InChIKey is BRYCHADDWBAENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-6(2)14-8(4)15-10(13)9(5-16)11-7(3)12/h6,8-9,16H,5H2,1-4H3,(H,11,12).
What are the key properties of 1-propan-2-yloxyethyl 2-acetamido-3-sulfanylpropanoate?
1-propan-2-yloxyethyl 2-acetamido-3-sulfanylpropanoate has a molecular weight of 249.33 g/mol, XLogP of 0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yloxyethyl 2-acetamido-3-sulfanylpropanoate is sourced from PubChem (CID 163263944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).