oxan-2-ylmethyl (2R)-2-acetamido-3-sulfanylpropanoate

C11H19NO4S — CID 107775737

IUPACoxan-2-ylmethyl (2R)-2-acetamido-3-sulfanylpropanoate
SMILESCC(=O)N[C@@H](CS)C(=O)OCC1CCCCO1
InChIInChI=1S/C11H19NO4S/c1-8(13)12-10(7-17)11(14)16-6-9-4-2-3-5-15-9/h9-10,17H,2-7H2,1H3,(H,12,13)/t9?,10-/m0/s1
InChIKeyKKIOZOBIHNVQKW-AXDSSHIGSA-N
MW261.34 g/mol
LogP0.53
Rot. Bonds5

About oxan-2-ylmethyl (2R)-2-acetamido-3-sulfanylpropanoate

oxan-2-ylmethyl (2R)-2-acetamido-3-sulfanylpropanoate (PubChem CID 107775737) has the molecular formula C11H19NO4S and a molecular weight of 261.34 g/mol. Its IUPAC name is oxan-2-ylmethyl (2R)-2-acetamido-3-sulfanylpropanoate.

Molecular Properties

Compound Nameoxan-2-ylmethyl (2R)-2-acetamido-3-sulfanylpropanoate
PubChem CID107775737
Molecular FormulaC11H19NO4S
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Nameoxan-2-ylmethyl (2R)-2-acetamido-3-sulfanylpropanoate
SMILESCC(=O)N[C@@H](CS)C(=O)OCC1CCCCO1
InChIInChI=1S/C11H19NO4S/c1-8(13)12-10(7-17)11(14)16-6-9-4-2-3-5-15-9/h9-10,17H,2-7H2,1H3,(H,12,13)/t9?,10-/m0/s1
InChIKeyKKIOZOBIHNVQKW-AXDSSHIGSA-N
XLogP0.53
TPSA64.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 50.53
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

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oxolan-2-ylmethyl 2-aminopropanoate;hydrochloride
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[(2S)-oxolan-2-yl]methyl 2-ethylsulfonyloxypropanoate
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oxolan-2-ylmethyl N-(2-methyl-4-oxopentan-3-yl)carbamate
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O-(oxolan-2-ylmethyl) ethanethioate
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oxan-2-ylmethyl 6-acetamidohexanoate
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Frequently Asked Questions

What is the IUPAC name of oxan-2-ylmethyl (2R)-2-acetamido-3-sulfanylpropanoate?
The IUPAC name of oxan-2-ylmethyl (2R)-2-acetamido-3-sulfanylpropanoate (CID 107775737) is oxan-2-ylmethyl (2R)-2-acetamido-3-sulfanylpropanoate.
What is the SMILES notation for oxan-2-ylmethyl (2R)-2-acetamido-3-sulfanylpropanoate?
The canonical SMILES for oxan-2-ylmethyl (2R)-2-acetamido-3-sulfanylpropanoate is CC(=O)N[C@@H](CS)C(=O)OCC1CCCCO1.
What is the InChIKey of oxan-2-ylmethyl (2R)-2-acetamido-3-sulfanylpropanoate?
The InChIKey is KKIOZOBIHNVQKW-AXDSSHIGSA-N. The full InChI is InChI=1S/C11H19NO4S/c1-8(13)12-10(7-17)11(14)16-6-9-4-2-3-5-15-9/h9-10,17H,2-7H2,1H3,(H,12,13)/t9?,10-/m0/s1.
What are the key properties of oxan-2-ylmethyl (2R)-2-acetamido-3-sulfanylpropanoate?
oxan-2-ylmethyl (2R)-2-acetamido-3-sulfanylpropanoate has a molecular weight of 261.34 g/mol, XLogP of 0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-ylmethyl (2R)-2-acetamido-3-sulfanylpropanoate is sourced from PubChem (CID 107775737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).