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

C13H25NO4S — CID 114000131

IUPAC(2R)-2-acetamido-3-(2-ethylhexylsulfinyl)propanoic acid
SMILESCCCCC(CC)CS(=O)C[C@H](NC(C)=O)C(=O)O
InChIInChI=1S/C13H25NO4S/c1-4-6-7-11(5-2)8-19(18)9-12(13(16)17)14-10(3)15/h11-12H,4-9H2,1-3H3,(H,14,15)(H,16,17)/t11?,12-,19?/m0/s1
InChIKeyDIAGKJVHGIKNDY-WZEQGRABSA-N
MW291.41 g/mol
LogP1.54
Rot. Bonds10

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

(2R)-2-acetamido-3-(2-ethylhexylsulfinyl)propanoic acid (PubChem CID 114000131) has the molecular formula C13H25NO4S and a molecular weight of 291.41 g/mol. Its IUPAC name is (2R)-2-acetamido-3-(2-ethylhexylsulfinyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-(2-ethylhexylsulfinyl)propanoic acid
PubChem CID114000131
Molecular FormulaC13H25NO4S
Molecular Weight291.41 g/mol
Exact Mass291.15
IUPAC Name(2R)-2-acetamido-3-(2-ethylhexylsulfinyl)propanoic acid
SMILESCCCCC(CC)CS(=O)C[C@H](NC(C)=O)C(=O)O
InChIInChI=1S/C13H25NO4S/c1-4-6-7-11(5-2)8-19(18)9-12(13(16)17)14-10(3)15/h11-12H,4-9H2,1-3H3,(H,14,15)(H,16,17)/t11?,12-,19?/m0/s1
InChIKeyDIAGKJVHGIKNDY-WZEQGRABSA-N
XLogP1.54
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-acetamido-3-(2-ethylbutylsulfinyl)propanoic acid
CID 107768616
2-acetamido-3-(2-methylbutylsulfinyl)propanoic acid
CID 107753296
(2R)-2-acetamido-3-(2-butoxyethylsulfinyl)propanoic acid
CID 114000133
2-acetamido-3-(4-methylpentylsulfinyl)propanoic acid
CID 107768665
2-acetamidotetracosanoic acid
CID 13224380
(2R)-2-acetamido-3-(3-ethylsulfonylpropylsulfinyl)propanoic acid
CID 114000114
2-acetamido-3-(2-amino-2-oxoethyl)sulfinylpropanoic acid
CID 107768598
2-acetamido-3-butan-2-ylsulfinylpropanoic acid
CID 64583711
2-(2-ethylhexylsulfinyl)-3-methylbutanoic acid
CID 105355823
(2R)-2-acetamido-3-(2-ethoxyethylsulfinyl)propanoic acid
CID 107775540
2-acetamido-3-(3-cyanopropylsulfinyl)propanoic acid
CID 107768721
2-acetamido-3-(2-methylsulfanylethylsulfinyl)propanoic acid
CID 107768624

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-(2-ethylhexylsulfinyl)propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-(2-ethylhexylsulfinyl)propanoic acid (CID 114000131) is (2R)-2-acetamido-3-(2-ethylhexylsulfinyl)propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-(2-ethylhexylsulfinyl)propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-(2-ethylhexylsulfinyl)propanoic acid is CCCCC(CC)CS(=O)C[C@H](NC(C)=O)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-(2-ethylhexylsulfinyl)propanoic acid?
The InChIKey is DIAGKJVHGIKNDY-WZEQGRABSA-N. The full InChI is InChI=1S/C13H25NO4S/c1-4-6-7-11(5-2)8-19(18)9-12(13(16)17)14-10(3)15/h11-12H,4-9H2,1-3H3,(H,14,15)(H,16,17)/t11?,12-,19?/m0/s1.
What are the key properties of (2R)-2-acetamido-3-(2-ethylhexylsulfinyl)propanoic acid?
(2R)-2-acetamido-3-(2-ethylhexylsulfinyl)propanoic acid has a molecular weight of 291.41 g/mol, XLogP of 1.54, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-(2-ethylhexylsulfinyl)propanoic acid is sourced from PubChem (CID 114000131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).