(2S)-4-methylsulfanyl-2-(pyrrolidin-1-ylsulfonylazaniumyl)butanoate

C9H18N2O4S2 — CID 28783965

IUPAC(2S)-4-methylsulfanyl-2-(pyrrolidin-1-ylsulfonylazaniumyl)butanoate
SMILESCSCC[C@H]([NH2+]S(=O)(=O)N1CCCC1)C(=O)[O-]
InChIInChI=1S/C9H18N2O4S2/c1-16-7-4-8(9(12)13)10-17(14,15)11-5-2-3-6-11/h8,10H,2-7H2,1H3,(H,12,13)/t8-/m0/s1
InChIKeySHOHLDOVHLDAGI-QMMMGPOBSA-N
MW282.39 g/mol
LogP-2.24
Rot. Bonds7

About (2S)-4-methylsulfanyl-2-(pyrrolidin-1-ylsulfonylazaniumyl)butanoate

(2S)-4-methylsulfanyl-2-(pyrrolidin-1-ylsulfonylazaniumyl)butanoate (PubChem CID 28783965) has the molecular formula C9H18N2O4S2 and a molecular weight of 282.39 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-(pyrrolidin-1-ylsulfonylazaniumyl)butanoate.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-(pyrrolidin-1-ylsulfonylazaniumyl)butanoate
PubChem CID28783965
Molecular FormulaC9H18N2O4S2
Molecular Weight282.39 g/mol
Exact Mass282.07
IUPAC Name(2S)-4-methylsulfanyl-2-(pyrrolidin-1-ylsulfonylazaniumyl)butanoate
SMILESCSCC[C@H]([NH2+]S(=O)(=O)N1CCCC1)C(=O)[O-]
InChIInChI=1S/C9H18N2O4S2/c1-16-7-4-8(9(12)13)10-17(14,15)11-5-2-3-6-11/h8,10H,2-7H2,1H3,(H,12,13)/t8-/m0/s1
InChIKeySHOHLDOVHLDAGI-QMMMGPOBSA-N
XLogP-2.24
TPSA94.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 5-2.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-4-methyl-2-(pyrrolidin-1-ylsulfonylazaniumyl)pentanoate
CID 28783923
(2S)-2-[[(3R)-1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-4-methylsulfanylbutanoate
CID 8022622
1-(2-methylsulfanylethylsulfamoyl)piperidine-3-carboxylic acid
CID 60858603
2-(azepan-1-ylsulfonylazaniumyl)acetate
CID 28783547
(2R)-2-[[(3R)-1,1-dioxothiolan-3-yl]azaniumyl]-4-methylsulfanylbutanoate
CID 7032652
2-azaniumyl-4-methylsulfanylbutanoate
CID 5255805
tris(2-amino-4-methylsulfanylbutanoate);chromium(3+)
CID 71661183
disodium bis((2S)-2-amino-4-methylsulfanylbutanoate)
CID 142741182
2-amino-4-methylsulfanylbutanoate;hydron
CID 135373086
CID 172908207
CID 172908207
N-[1-(azepan-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]ethanesulfonamide
CID 60717358
1-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]piperidine-3-carboxylic acid
CID 112658011

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-(pyrrolidin-1-ylsulfonylazaniumyl)butanoate?
The IUPAC name of (2S)-4-methylsulfanyl-2-(pyrrolidin-1-ylsulfonylazaniumyl)butanoate (CID 28783965) is (2S)-4-methylsulfanyl-2-(pyrrolidin-1-ylsulfonylazaniumyl)butanoate.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-(pyrrolidin-1-ylsulfonylazaniumyl)butanoate?
The canonical SMILES for (2S)-4-methylsulfanyl-2-(pyrrolidin-1-ylsulfonylazaniumyl)butanoate is CSCC[C@H]([NH2+]S(=O)(=O)N1CCCC1)C(=O)[O-].
What is the InChIKey of (2S)-4-methylsulfanyl-2-(pyrrolidin-1-ylsulfonylazaniumyl)butanoate?
The InChIKey is SHOHLDOVHLDAGI-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H18N2O4S2/c1-16-7-4-8(9(12)13)10-17(14,15)11-5-2-3-6-11/h8,10H,2-7H2,1H3,(H,12,13)/t8-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-(pyrrolidin-1-ylsulfonylazaniumyl)butanoate?
(2S)-4-methylsulfanyl-2-(pyrrolidin-1-ylsulfonylazaniumyl)butanoate has a molecular weight of 282.39 g/mol, XLogP of -2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-(pyrrolidin-1-ylsulfonylazaniumyl)butanoate is sourced from PubChem (CID 28783965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).