(2S)-2-(methanesulfonamido)-3-methylbutanoic acid

C6H13NO4S — CID 10921435

IUPAC(2S)-2-(methanesulfonamido)-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(C)(=O)=O)C(=O)O
InChIInChI=1S/C6H13NO4S/c1-4(2)5(6(8)9)7-12(3,10)11/h4-5,7H,1-3H3,(H,8,9)/t5-/m0/s1
InChIKeyAKFZJYZYVABSGC-YFKPBYRVSA-N
MW195.24 g/mol
LogP-0.36
Rot. Bonds4

About (2S)-2-(methanesulfonamido)-3-methylbutanoic acid

(2S)-2-(methanesulfonamido)-3-methylbutanoic acid (PubChem CID 10921435) has the molecular formula C6H13NO4S and a molecular weight of 195.24 g/mol. Its IUPAC name is (2S)-2-(methanesulfonamido)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(methanesulfonamido)-3-methylbutanoic acid
PubChem CID10921435
Molecular FormulaC6H13NO4S
Molecular Weight195.24 g/mol
Exact Mass195.06
IUPAC Name(2S)-2-(methanesulfonamido)-3-methylbutanoic acid
SMILESCC(C)[C@H](NS(C)(=O)=O)C(=O)O
InChIInChI=1S/C6H13NO4S/c1-4(2)5(6(8)9)7-12(3,10)11/h4-5,7H,1-3H3,(H,8,9)/t5-/m0/s1
InChIKeyAKFZJYZYVABSGC-YFKPBYRVSA-N
XLogP-0.36
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-Methanesulfonamidopropanoic acid
CID 13443844
2-Methanesulfonamido-3,3-dimethylbutanoic acid
CID 43468070
(2~{S})-3-methyl-2-(sulfamoylamino)butanoic acid
CID 28207331
2-Methanesulfonamido-4-methylpentanoic acid
CID 4961715
(2R)-3-methyl-2-(sulfamoylamino)butanoic acid
CID 28207329
(2R)-2-cyclopropanesulfonamido-3-methylbutanoic acid hydrochloride
CID 119031452
N-(Methylsulfonyl)-L-alanine
CID 7446978
3-Dimethylcysteic acid
CID 12314046
Mercapto-DL-valine
CID 22438406
Mercapto-d-valine
CID 23616076
(2S)-3-methyl-2-(sulfanylamino)butanoic acid
CID 87172359
3-Methyl-2-(trifluoromethylsulfonylamino)butanoic acid
CID 22359370

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methanesulfonamido)-3-methylbutanoic acid?
The IUPAC name of (2S)-2-(methanesulfonamido)-3-methylbutanoic acid (CID 10921435) is (2S)-2-(methanesulfonamido)-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-(methanesulfonamido)-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-(methanesulfonamido)-3-methylbutanoic acid is CC(C)[C@H](NS(C)(=O)=O)C(=O)O.
What is the InChIKey of (2S)-2-(methanesulfonamido)-3-methylbutanoic acid?
The InChIKey is AKFZJYZYVABSGC-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H13NO4S/c1-4(2)5(6(8)9)7-12(3,10)11/h4-5,7H,1-3H3,(H,8,9)/t5-/m0/s1.
What are the key properties of (2S)-2-(methanesulfonamido)-3-methylbutanoic acid?
(2S)-2-(methanesulfonamido)-3-methylbutanoic acid has a molecular weight of 195.24 g/mol, XLogP of -0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methanesulfonamido)-3-methylbutanoic acid is sourced from PubChem (CID 10921435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).