3-methoxypropyl (2R)-2-acetamido-3-sulfanylpropanoate

C9H17NO4S — CID 107775731

IUPAC3-methoxypropyl (2R)-2-acetamido-3-sulfanylpropanoate
SMILESCOCCCOC(=O)[C@H](CS)NC(C)=O
InChIInChI=1S/C9H17NO4S/c1-7(11)10-8(6-15)9(12)14-5-3-4-13-2/h8,15H,3-6H2,1-2H3,(H,10,11)/t8-/m0/s1
InChIKeyPUSAFCJAKLETGD-QMMMGPOBSA-N
MW235.30 g/mol
LogP0.00
Rot. Bonds7

About 3-methoxypropyl (2R)-2-acetamido-3-sulfanylpropanoate

3-methoxypropyl (2R)-2-acetamido-3-sulfanylpropanoate (PubChem CID 107775731) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is 3-methoxypropyl (2R)-2-acetamido-3-sulfanylpropanoate.

Molecular Properties

Compound Name3-methoxypropyl (2R)-2-acetamido-3-sulfanylpropanoate
PubChem CID107775731
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name3-methoxypropyl (2R)-2-acetamido-3-sulfanylpropanoate
SMILESCOCCCOC(=O)[C@H](CS)NC(C)=O
InChIInChI=1S/C9H17NO4S/c1-7(11)10-8(6-15)9(12)14-5-3-4-13-2/h8,15H,3-6H2,1-2H3,(H,10,11)/t8-/m0/s1
InChIKeyPUSAFCJAKLETGD-QMMMGPOBSA-N
XLogP0.00
TPSA64.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-acetamido-3-sulfanylpropanoate
CID 107770080
octyl 2-acetamido-3-sulfanylpropanoate
CID 75292998
2-trimethoxysilylethyl (2R)-2-acetamido-3-sulfanylpropanoate
CID 90763900
3-phenylpropyl (2R)-2-acetamido-3-sulfanylpropanoate
CID 107775756
phosphono (2R)-2-acetamido-3-sulfanylpropanoate
CID 174794076
1-methoxyethyl 2-acetamido-3-sulfanylpropanoate
CID 163263817
N-(1-phosphanyl-3-sulfanyl-1-sulfanylidenepropan-2-yl)acetamide
CID 89034866
2-acetamido-N-(1-methoxypropan-2-yl)-3-sulfanylpropanamide
CID 107768933
[(2R)-3-methylbutan-2-yl] (2R)-2-acetamido-3-sulfanylpropanoate
CID 170446459
ethyl 2-acetamido-4-methoxybutanoate
CID 137321070
2-hydroxypropanoyl 2-acetamido-3-sulfanylpropaneperoxoate
CID 138986918
dodecyl (2R)-2-(acetylselanylamino)-3-sulfanylpropanoate
CID 87067717

Frequently Asked Questions

What is the IUPAC name of 3-methoxypropyl (2R)-2-acetamido-3-sulfanylpropanoate?
The IUPAC name of 3-methoxypropyl (2R)-2-acetamido-3-sulfanylpropanoate (CID 107775731) is 3-methoxypropyl (2R)-2-acetamido-3-sulfanylpropanoate.
What is the SMILES notation for 3-methoxypropyl (2R)-2-acetamido-3-sulfanylpropanoate?
The canonical SMILES for 3-methoxypropyl (2R)-2-acetamido-3-sulfanylpropanoate is COCCCOC(=O)[C@H](CS)NC(C)=O.
What is the InChIKey of 3-methoxypropyl (2R)-2-acetamido-3-sulfanylpropanoate?
The InChIKey is PUSAFCJAKLETGD-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-7(11)10-8(6-15)9(12)14-5-3-4-13-2/h8,15H,3-6H2,1-2H3,(H,10,11)/t8-/m0/s1.
What are the key properties of 3-methoxypropyl (2R)-2-acetamido-3-sulfanylpropanoate?
3-methoxypropyl (2R)-2-acetamido-3-sulfanylpropanoate has a molecular weight of 235.30 g/mol, XLogP of 0.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypropyl (2R)-2-acetamido-3-sulfanylpropanoate is sourced from PubChem (CID 107775731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).