3-[[2-(methanesulfonamido)-4-methylpentanoyl]amino]-2,2-dimethylpropanoic acid

C12H24N2O5S — CID 115427332

IUPAC3-[[2-(methanesulfonamido)-4-methylpentanoyl]amino]-2,2-dimethylpropanoic acid
SMILESCC(C)CC(NS(C)(=O)=O)C(=O)NCC(C)(C)C(=O)O
InChIInChI=1S/C12H24N2O5S/c1-8(2)6-9(14-20(5,18)19)10(15)13-7-12(3,4)11(16)17/h8-9,14H,6-7H2,1-5H3,(H,13,15)(H,16,17)
InChIKeyPGRQGANDXOZBCX-UHFFFAOYSA-N
MW308.40 g/mol
LogP0.18
Rot. Bonds8

About 3-[[2-(methanesulfonamido)-4-methylpentanoyl]amino]-2,2-dimethylpropanoic acid

3-[[2-(methanesulfonamido)-4-methylpentanoyl]amino]-2,2-dimethylpropanoic acid (PubChem CID 115427332) has the molecular formula C12H24N2O5S and a molecular weight of 308.40 g/mol. Its IUPAC name is 3-[[2-(methanesulfonamido)-4-methylpentanoyl]amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[2-(methanesulfonamido)-4-methylpentanoyl]amino]-2,2-dimethylpropanoic acid
PubChem CID115427332
Molecular FormulaC12H24N2O5S
Molecular Weight308.40 g/mol
Exact Mass308.14
IUPAC Name3-[[2-(methanesulfonamido)-4-methylpentanoyl]amino]-2,2-dimethylpropanoic acid
SMILESCC(C)CC(NS(C)(=O)=O)C(=O)NCC(C)(C)C(=O)O
InChIInChI=1S/C12H24N2O5S/c1-8(2)6-9(14-20(5,18)19)10(15)13-7-12(3,4)11(16)17/h8-9,14H,6-7H2,1-5H3,(H,13,15)(H,16,17)
InChIKeyPGRQGANDXOZBCX-UHFFFAOYSA-N
XLogP0.18
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
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

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Related Compounds

N-(4-hydroxy-2,2-dimethylbutyl)-2-(methanesulfonamido)-4-methylpentanamide
CID 103824958
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-2-(methanesulfonamido)-4-methylpentanamide
CID 103840129
4-[[2-(methanesulfonamido)-4-methylpentanoyl]amino]-2-methylbutanoic acid
CID 80539069
methyl 2-[[2-(methanesulfonamido)-4-methylpentanoyl]amino]acetate
CID 43431214
2-(methanesulfonamido)-N,4-dimethylpentanamide
CID 13443889
2-hydroxy-4-[[2-(methanesulfonamido)-4-methylpentanoyl]amino]butanoic acid
CID 107832318
N-(2-ethylbutyl)-2-(methanesulfonamido)-4-methylpentanamide
CID 115613958
N-(4-hydroxypentyl)-2-(methanesulfonamido)-4-methylpentanamide
CID 107300537
N-(1-hydroxy-2-methylpropan-2-yl)-2-(methanesulfonamido)-4-methylpentanamide
CID 43500595
2-(methanesulfonamido)-4-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)pentanamide
CID 103755898
(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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(methanesulfonamido)-4-methylpentanoyl]amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[2-(methanesulfonamido)-4-methylpentanoyl]amino]-2,2-dimethylpropanoic acid (CID 115427332) is 3-[[2-(methanesulfonamido)-4-methylpentanoyl]amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[2-(methanesulfonamido)-4-methylpentanoyl]amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[2-(methanesulfonamido)-4-methylpentanoyl]amino]-2,2-dimethylpropanoic acid is CC(C)CC(NS(C)(=O)=O)C(=O)NCC(C)(C)C(=O)O.
What is the InChIKey of 3-[[2-(methanesulfonamido)-4-methylpentanoyl]amino]-2,2-dimethylpropanoic acid?
The InChIKey is PGRQGANDXOZBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O5S/c1-8(2)6-9(14-20(5,18)19)10(15)13-7-12(3,4)11(16)17/h8-9,14H,6-7H2,1-5H3,(H,13,15)(H,16,17).
What are the key properties of 3-[[2-(methanesulfonamido)-4-methylpentanoyl]amino]-2,2-dimethylpropanoic acid?
3-[[2-(methanesulfonamido)-4-methylpentanoyl]amino]-2,2-dimethylpropanoic acid has a molecular weight of 308.40 g/mol, XLogP of 0.18, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(methanesulfonamido)-4-methylpentanoyl]amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 115427332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).