methyl 2-acetamido-3-(2-hydroxybutylsulfanyl)propanoate

C10H19NO4S — CID 583331

IUPACmethyl 2-acetamido-3-(2-hydroxybutylsulfanyl)propanoate
SMILESCCC(O)CSCC(NC(C)=O)C(=O)OC
InChIInChI=1S/C10H19NO4S/c1-4-8(13)5-16-6-9(10(14)15-3)11-7(2)12/h8-9,13H,4-6H2,1-3H3,(H,11,12)
InChIKeyNZNVIHKJYSXMRY-UHFFFAOYSA-N
MW249.33 g/mol
LogP0.17
Rot. Bonds7

About methyl 2-acetamido-3-(2-hydroxybutylsulfanyl)propanoate

methyl 2-acetamido-3-(2-hydroxybutylsulfanyl)propanoate (PubChem CID 583331) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is methyl 2-acetamido-3-(2-hydroxybutylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-(2-hydroxybutylsulfanyl)propanoate
PubChem CID583331
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Namemethyl 2-acetamido-3-(2-hydroxybutylsulfanyl)propanoate
SMILESCCC(O)CSCC(NC(C)=O)C(=O)OC
InChIInChI=1S/C10H19NO4S/c1-4-8(13)5-16-6-9(10(14)15-3)11-7(2)12/h8-9,13H,4-6H2,1-3H3,(H,11,12)
InChIKeyNZNVIHKJYSXMRY-UHFFFAOYSA-N
XLogP0.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-(2-hydroxybutylsulfanyl)propanoate?
The IUPAC name of methyl 2-acetamido-3-(2-hydroxybutylsulfanyl)propanoate (CID 583331) is methyl 2-acetamido-3-(2-hydroxybutylsulfanyl)propanoate.
What is the SMILES notation for methyl 2-acetamido-3-(2-hydroxybutylsulfanyl)propanoate?
The canonical SMILES for methyl 2-acetamido-3-(2-hydroxybutylsulfanyl)propanoate is CCC(O)CSCC(NC(C)=O)C(=O)OC.
What is the InChIKey of methyl 2-acetamido-3-(2-hydroxybutylsulfanyl)propanoate?
The InChIKey is NZNVIHKJYSXMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-4-8(13)5-16-6-9(10(14)15-3)11-7(2)12/h8-9,13H,4-6H2,1-3H3,(H,11,12).
What are the key properties of methyl 2-acetamido-3-(2-hydroxybutylsulfanyl)propanoate?
methyl 2-acetamido-3-(2-hydroxybutylsulfanyl)propanoate has a molecular weight of 249.33 g/mol, XLogP of 0.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-(2-hydroxybutylsulfanyl)propanoate is sourced from PubChem (CID 583331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).