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

C10H19NO6S2 — CID 114000114

IUPAC(2R)-2-acetamido-3-(3-ethylsulfonylpropylsulfinyl)propanoic acid
SMILESCCS(=O)(=O)CCCS(=O)C[C@H](NC(C)=O)C(=O)O
InChIInChI=1S/C10H19NO6S2/c1-3-19(16,17)6-4-5-18(15)7-9(10(13)14)11-8(2)12/h9H,3-7H2,1-2H3,(H,11,12)(H,13,14)/t9-,18?/m0/s1
InChIKeyXCSPGUWPCYOYCS-JUGYALQGSA-N
MW313.40 g/mol
LogP-0.85
Rot. Bonds9

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

(2R)-2-acetamido-3-(3-ethylsulfonylpropylsulfinyl)propanoic acid (PubChem CID 114000114) has the molecular formula C10H19NO6S2 and a molecular weight of 313.40 g/mol. Its IUPAC name is (2R)-2-acetamido-3-(3-ethylsulfonylpropylsulfinyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-(3-ethylsulfonylpropylsulfinyl)propanoic acid
PubChem CID114000114
Molecular FormulaC10H19NO6S2
Molecular Weight313.40 g/mol
Exact Mass313.07
IUPAC Name(2R)-2-acetamido-3-(3-ethylsulfonylpropylsulfinyl)propanoic acid
SMILESCCS(=O)(=O)CCCS(=O)C[C@H](NC(C)=O)C(=O)O
InChIInChI=1S/C10H19NO6S2/c1-3-19(16,17)6-4-5-18(15)7-9(10(13)14)11-8(2)12/h9H,3-7H2,1-2H3,(H,11,12)(H,13,14)/t9-,18?/m0/s1
InChIKeyXCSPGUWPCYOYCS-JUGYALQGSA-N
XLogP-0.85
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 5-0.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-acetamido-3-(4-methylpentylsulfinyl)propanoic acid
CID 107768665
2-acetamido-3-(3-cyanopropylsulfinyl)propanoic acid
CID 107768721
(2R)-2-acetamido-3-(2-ethoxyethylsulfinyl)propanoic acid
CID 107775540
(2R)-2-acetamido-3-(2-butoxyethylsulfinyl)propanoic acid
CID 114000133
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-acetamido-3-(2-methylbutylsulfinyl)propanoic acid
CID 107753296
2-acetamido-3-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]propanoic acid
CID 107768805
(2R)-2-acetamido-3-(3-phenoxypropylsulfinyl)propanoic acid
CID 107775631
2-acetamido-3-(2-amino-2-oxoethyl)sulfinylpropanoic acid
CID 107768598
(2R)-2-acetamido-3-(2-ethylhexylsulfinyl)propanoic acid
CID 114000131

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-(3-ethylsulfonylpropylsulfinyl)propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-(3-ethylsulfonylpropylsulfinyl)propanoic acid (CID 114000114) is (2R)-2-acetamido-3-(3-ethylsulfonylpropylsulfinyl)propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-(3-ethylsulfonylpropylsulfinyl)propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-(3-ethylsulfonylpropylsulfinyl)propanoic acid is CCS(=O)(=O)CCCS(=O)C[C@H](NC(C)=O)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-(3-ethylsulfonylpropylsulfinyl)propanoic acid?
The InChIKey is XCSPGUWPCYOYCS-JUGYALQGSA-N. The full InChI is InChI=1S/C10H19NO6S2/c1-3-19(16,17)6-4-5-18(15)7-9(10(13)14)11-8(2)12/h9H,3-7H2,1-2H3,(H,11,12)(H,13,14)/t9-,18?/m0/s1.
What are the key properties of (2R)-2-acetamido-3-(3-ethylsulfonylpropylsulfinyl)propanoic acid?
(2R)-2-acetamido-3-(3-ethylsulfonylpropylsulfinyl)propanoic acid has a molecular weight of 313.40 g/mol, XLogP of -0.85, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-(3-ethylsulfonylpropylsulfinyl)propanoic acid is sourced from PubChem (CID 114000114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).