3-methyl-2-(sulfonylamino)pentanoic acid

C6H11NO4S — CID 174436724

IUPAC3-methyl-2-(sulfonylamino)pentanoic acid
SMILESCCC(C)C(N=S(=O)=O)C(=O)O
InChIInChI=1S/C6H11NO4S/c1-3-4(2)5(6(8)9)7-12(10)11/h4-5H,3H2,1-2H3,(H,8,9)
InChIKeyDNEZCJMEFKPSNF-UHFFFAOYSA-N
MW193.22 g/mol
LogP0.55
Rot. Bonds4

About 3-methyl-2-(sulfonylamino)pentanoic acid

3-methyl-2-(sulfonylamino)pentanoic acid (PubChem CID 174436724) has the molecular formula C6H11NO4S and a molecular weight of 193.22 g/mol. Its IUPAC name is 3-methyl-2-(sulfonylamino)pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-(sulfonylamino)pentanoic acid
PubChem CID174436724
Molecular FormulaC6H11NO4S
Molecular Weight193.22 g/mol
Exact Mass193.04
IUPAC Name3-methyl-2-(sulfonylamino)pentanoic acid
SMILESCCC(C)C(N=S(=O)=O)C(=O)O
InChIInChI=1S/C6H11NO4S/c1-3-4(2)5(6(8)9)7-12(10)11/h4-5H,3H2,1-2H3,(H,8,9)
InChIKeyDNEZCJMEFKPSNF-UHFFFAOYSA-N
XLogP0.55
TPSA83.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.22
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3S)-3-methyl-2-sulfanylpentanoic acid
CID 55302342
2-[(2R)-butan-2-yl]propanedioic acid
CID 51381327
benzene;methyl 3-methyl-2-(sulfonylamino)butanoate
CID 174810746
(2R,3S,4S)-2-hydroxy-3,4-dimethylhexanoic acid
CID 89397021
(2S)-3-methyl-2-nitrosobutanoic acid;(2S,3S)-3-methyl-2-nitrosopentanoic acid;(2S)-4-methyl-2-nitrosopentanoic acid
CID 158459469
ethane;2-methylbutanoic acid
CID 87621166
methane;(2S)-2-methylbutanoic acid
CID 159302978
iron;2-methylbutanoic acid
CID 175205801
CID 88513173
CID 88513173
bis(2-methylbutanoic acid);nickel
CID 170549792
(2S,3S)-2-(15N)azanyl-3-methylpentanoic acid
CID 10678279
(2S,3S)-2-amino-3-(113C)methylpentanoic acid
CID 10606774

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(sulfonylamino)pentanoic acid?
The IUPAC name of 3-methyl-2-(sulfonylamino)pentanoic acid (CID 174436724) is 3-methyl-2-(sulfonylamino)pentanoic acid.
What is the SMILES notation for 3-methyl-2-(sulfonylamino)pentanoic acid?
The canonical SMILES for 3-methyl-2-(sulfonylamino)pentanoic acid is CCC(C)C(N=S(=O)=O)C(=O)O.
What is the InChIKey of 3-methyl-2-(sulfonylamino)pentanoic acid?
The InChIKey is DNEZCJMEFKPSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4S/c1-3-4(2)5(6(8)9)7-12(10)11/h4-5H,3H2,1-2H3,(H,8,9).
What are the key properties of 3-methyl-2-(sulfonylamino)pentanoic acid?
3-methyl-2-(sulfonylamino)pentanoic acid has a molecular weight of 193.22 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(sulfonylamino)pentanoic acid is sourced from PubChem (CID 174436724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).