4-[[2-(methanesulfonamido)-4-methylpentanoyl]amino]-2-methylbutanoic acid

C12H24N2O5S — CID 80539069

IUPAC4-[[2-(methanesulfonamido)-4-methylpentanoyl]amino]-2-methylbutanoic acid
SMILESCC(C)CC(NS(C)(=O)=O)C(=O)NCCC(C)C(=O)O
InChIInChI=1S/C12H24N2O5S/c1-8(2)7-10(14-20(4,18)19)11(15)13-6-5-9(3)12(16)17/h8-10,14H,5-7H2,1-4H3,(H,13,15)(H,16,17)
InChIKeyJNJYHMYROAUHHT-UHFFFAOYSA-N
MW308.40 g/mol
LogP0.18
Rot. Bonds9

About 4-[[2-(methanesulfonamido)-4-methylpentanoyl]amino]-2-methylbutanoic acid

4-[[2-(methanesulfonamido)-4-methylpentanoyl]amino]-2-methylbutanoic acid (PubChem CID 80539069) has the molecular formula C12H24N2O5S and a molecular weight of 308.40 g/mol. Its IUPAC name is 4-[[2-(methanesulfonamido)-4-methylpentanoyl]amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[[2-(methanesulfonamido)-4-methylpentanoyl]amino]-2-methylbutanoic acid
PubChem CID80539069
Molecular FormulaC12H24N2O5S
Molecular Weight308.40 g/mol
Exact Mass308.14
IUPAC Name4-[[2-(methanesulfonamido)-4-methylpentanoyl]amino]-2-methylbutanoic acid
SMILESCC(C)CC(NS(C)(=O)=O)C(=O)NCCC(C)C(=O)O
InChIInChI=1S/C12H24N2O5S/c1-8(2)7-10(14-20(4,18)19)11(15)13-6-5-9(3)12(16)17/h8-10,14H,5-7H2,1-4H3,(H,13,15)(H,16,17)
InChIKeyJNJYHMYROAUHHT-UHFFFAOYSA-N
XLogP0.18
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[2-(methanesulfonamido)-4-methylpentanoyl]amino]-2-methylbutanoic acid with MolForge

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Related Compounds

2-hydroxy-4-[[2-(methanesulfonamido)-4-methylpentanoyl]amino]butanoic acid
CID 107832318
N-(4-hydroxypentyl)-2-(methanesulfonamido)-4-methylpentanamide
CID 107300537
2-(methanesulfonamido)-N,4-dimethylpentanamide
CID 13443889
(2R)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-(methanesulfonamido)-4-methylpentanamide
CID 10781140
N-(1-hydroxy-4-methylpentan-2-yl)-2-(methanesulfonamido)-4-methylpentanamide
CID 61245348
3-[[2-(methanesulfonamido)-4-methylpentanoyl]amino]-2,2-dimethylpropanoic acid
CID 115427332
(2S)-4-hydroxy-2-[[2-(methanesulfonamido)-4-methylpentanoyl]amino]butanoic acid
CID 107822218
2-(methanesulfonamido)-4-methyl-N-[(E)-pent-3-enyl]pentanamide
CID 113236515
N-(2-ethylbutyl)-2-(methanesulfonamido)-4-methylpentanamide
CID 115613958
methyl 2-[[2-(methanesulfonamido)-4-methylpentanoyl]amino]acetate
CID 43431214
2-(methanesulfonamido)-4-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pentanamide
CID 103755898
N-(4-hydroxy-2,2-dimethylbutyl)-2-(methanesulfonamido)-4-methylpentanamide
CID 103824958

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(methanesulfonamido)-4-methylpentanoyl]amino]-2-methylbutanoic acid?
The IUPAC name of 4-[[2-(methanesulfonamido)-4-methylpentanoyl]amino]-2-methylbutanoic acid (CID 80539069) is 4-[[2-(methanesulfonamido)-4-methylpentanoyl]amino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[[2-(methanesulfonamido)-4-methylpentanoyl]amino]-2-methylbutanoic acid?
The canonical SMILES for 4-[[2-(methanesulfonamido)-4-methylpentanoyl]amino]-2-methylbutanoic acid is CC(C)CC(NS(C)(=O)=O)C(=O)NCCC(C)C(=O)O.
What is the InChIKey of 4-[[2-(methanesulfonamido)-4-methylpentanoyl]amino]-2-methylbutanoic acid?
The InChIKey is JNJYHMYROAUHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O5S/c1-8(2)7-10(14-20(4,18)19)11(15)13-6-5-9(3)12(16)17/h8-10,14H,5-7H2,1-4H3,(H,13,15)(H,16,17).
What are the key properties of 4-[[2-(methanesulfonamido)-4-methylpentanoyl]amino]-2-methylbutanoic acid?
4-[[2-(methanesulfonamido)-4-methylpentanoyl]amino]-2-methylbutanoic acid has a molecular weight of 308.40 g/mol, XLogP of 0.18, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(methanesulfonamido)-4-methylpentanoyl]amino]-2-methylbutanoic acid is sourced from PubChem (CID 80539069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).