(2R)-2-acetamido-3-(2-butoxyethylsulfinyl)propanoic acid

C11H21NO5S — CID 114000133

IUPAC(2R)-2-acetamido-3-(2-butoxyethylsulfinyl)propanoic acid
SMILESCCCCOCCS(=O)C[C@H](NC(C)=O)C(=O)O
InChIInChI=1S/C11H21NO5S/c1-3-4-5-17-6-7-18(16)8-10(11(14)15)12-9(2)13/h10H,3-8H2,1-2H3,(H,12,13)(H,14,15)/t10-,18?/m0/s1
InChIKeyVAENBXORQIDDPN-APDXDRDNSA-N
MW279.36 g/mol
LogP0.14
Rot. Bonds10

About (2R)-2-acetamido-3-(2-butoxyethylsulfinyl)propanoic acid

(2R)-2-acetamido-3-(2-butoxyethylsulfinyl)propanoic acid (PubChem CID 114000133) has the molecular formula C11H21NO5S and a molecular weight of 279.36 g/mol. Its IUPAC name is (2R)-2-acetamido-3-(2-butoxyethylsulfinyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-(2-butoxyethylsulfinyl)propanoic acid
PubChem CID114000133
Molecular FormulaC11H21NO5S
Molecular Weight279.36 g/mol
Exact Mass279.11
IUPAC Name(2R)-2-acetamido-3-(2-butoxyethylsulfinyl)propanoic acid
SMILESCCCCOCCS(=O)C[C@H](NC(C)=O)C(=O)O
InChIInChI=1S/C11H21NO5S/c1-3-4-5-17-6-7-18(16)8-10(11(14)15)12-9(2)13/h10H,3-8H2,1-2H3,(H,12,13)(H,14,15)/t10-,18?/m0/s1
InChIKeyVAENBXORQIDDPN-APDXDRDNSA-N
XLogP0.14
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-acetamido-3-(2-ethoxyethylsulfinyl)propanoic acid
CID 107775540
3-[2-[2-(2-butoxyethoxy)ethoxy]ethylsulfinyl]-2-methylpropanoic acid
CID 104565641
2-acetamido-3-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]propanoic acid
CID 107768805
(2R)-2-acetamido-3-(3-ethylsulfonylpropylsulfinyl)propanoic acid
CID 114000114
2-acetamido-3-(4-methylpentylsulfinyl)propanoic acid
CID 107768665
(2R)-2-acetamido-3-(2-ethylhexylsulfinyl)propanoic acid
CID 114000131
2-acetamido-3-(3-cyanopropylsulfinyl)propanoic acid
CID 107768721
(2R)-2-acetamido-3-(3-phenoxypropylsulfinyl)propanoic acid
CID 107775631
2-acetamido-3-(2-methylsulfanylethylsulfinyl)propanoic acid
CID 107768624
(2R)-2-acetamido-3-(3-amino-3-oxopropyl)sulfinylpropanoic acid
CID 107775462
2-acetamido-3-(2-ethylbutylsulfinyl)propanoic acid
CID 107768616
2-(2-butoxyethylsulfinyl)acetic acid
CID 61483654

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-(2-butoxyethylsulfinyl)propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-(2-butoxyethylsulfinyl)propanoic acid (CID 114000133) is (2R)-2-acetamido-3-(2-butoxyethylsulfinyl)propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-(2-butoxyethylsulfinyl)propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-(2-butoxyethylsulfinyl)propanoic acid is CCCCOCCS(=O)C[C@H](NC(C)=O)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-(2-butoxyethylsulfinyl)propanoic acid?
The InChIKey is VAENBXORQIDDPN-APDXDRDNSA-N. The full InChI is InChI=1S/C11H21NO5S/c1-3-4-5-17-6-7-18(16)8-10(11(14)15)12-9(2)13/h10H,3-8H2,1-2H3,(H,12,13)(H,14,15)/t10-,18?/m0/s1.
What are the key properties of (2R)-2-acetamido-3-(2-butoxyethylsulfinyl)propanoic acid?
(2R)-2-acetamido-3-(2-butoxyethylsulfinyl)propanoic acid has a molecular weight of 279.36 g/mol, XLogP of 0.14, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-(2-butoxyethylsulfinyl)propanoic acid is sourced from PubChem (CID 114000133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).