(2S)-2-azaniumyl-4-methylsulfonylbutanoate

C5H11NO4S — CID 6994316

IUPAC(2S)-2-azaniumyl-4-methylsulfonylbutanoate
SMILESCS(=O)(=O)CC[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C5H11NO4S/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
InChIKeyUCUNFLYVYCGDHP-BYPYZUCNSA-N
MW181.21 g/mol
LogP-3.22
Rot. Bonds4

About (2S)-2-azaniumyl-4-methylsulfonylbutanoate

(2S)-2-azaniumyl-4-methylsulfonylbutanoate (PubChem CID 6994316) has the molecular formula C5H11NO4S and a molecular weight of 181.21 g/mol. Its IUPAC name is (2S)-2-azaniumyl-4-methylsulfonylbutanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-4-methylsulfonylbutanoate
PubChem CID6994316
Molecular FormulaC5H11NO4S
Molecular Weight181.21 g/mol
Exact Mass181.04
IUPAC Name(2S)-2-azaniumyl-4-methylsulfonylbutanoate
SMILESCS(=O)(=O)CC[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C5H11NO4S/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
InChIKeyUCUNFLYVYCGDHP-BYPYZUCNSA-N
XLogP-3.22
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.21
LogP ≤ 5-3.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-azaniumyl-4-(methylsulfonimidoyl)butanoate
CID 25201243
(2S)-2-azaniumyl-5-methoxy-5-oxopentanoate
CID 6998933
(2R)-2-azaniumyl-4-sulfanylbutanoate
CID 6971069
(2S)-2-azaniumyl-4-fluorobutanoate
CID 10486843
4-methylsulfonylbutan-2-yl carbamate
CID 175546950
2-azaniumyl-4-methylsulfanylbutanoate
CID 5255805
(2S,5R)-2,6-bis(azaniumyl)-5-hydroxyhexanoate chloride
CID 139063890
(2R)-2-ammonio-3-selanylpropanoate
CID 25245418
(2S,4S)-2-azaniumyl-4-methylpentanedioate
CID 6971090
3-azaniumylpropane-1,1,3-tricarboxylate
CID 25203239
2,6-bis(azaniumyl)hexanoate
CID 5242389
2-azaniumyl-5-[diaminomethylidene(methyl)azaniumyl]pentanoate
CID 20723678

Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-4-methylsulfonylbutanoate?
The IUPAC name of (2S)-2-azaniumyl-4-methylsulfonylbutanoate (CID 6994316) is (2S)-2-azaniumyl-4-methylsulfonylbutanoate.
What is the SMILES notation for (2S)-2-azaniumyl-4-methylsulfonylbutanoate?
The canonical SMILES for (2S)-2-azaniumyl-4-methylsulfonylbutanoate is CS(=O)(=O)CC[C@H]([NH3+])C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-4-methylsulfonylbutanoate?
The InChIKey is UCUNFLYVYCGDHP-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H11NO4S/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-4-methylsulfonylbutanoate?
(2S)-2-azaniumyl-4-methylsulfonylbutanoate has a molecular weight of 181.21 g/mol, XLogP of -3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-4-methylsulfonylbutanoate is sourced from PubChem (CID 6994316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).