4-[[2-(methanesulfonamido)-4-methylpentanoyl]-methylamino]butanoic acid

C12H24N2O5S — CID 43360119

IUPAC4-[[2-(methanesulfonamido)-4-methylpentanoyl]-methylamino]butanoic acid
SMILESCC(C)CC(NS(C)(=O)=O)C(=O)N(C)CCCC(=O)O
InChIInChI=1S/C12H24N2O5S/c1-9(2)8-10(13-20(4,18)19)12(17)14(3)7-5-6-11(15)16/h9-10,13H,5-8H2,1-4H3,(H,15,16)
InChIKeyXGAHJDOWKSKNBA-UHFFFAOYSA-N
MW308.40 g/mol
LogP0.27
Rot. Bonds9

About 4-[[2-(methanesulfonamido)-4-methylpentanoyl]-methylamino]butanoic acid

4-[[2-(methanesulfonamido)-4-methylpentanoyl]-methylamino]butanoic acid (PubChem CID 43360119) has the molecular formula C12H24N2O5S and a molecular weight of 308.40 g/mol. Its IUPAC name is 4-[[2-(methanesulfonamido)-4-methylpentanoyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(methanesulfonamido)-4-methylpentanoyl]-methylamino]butanoic acid
PubChem CID43360119
Molecular FormulaC12H24N2O5S
Molecular Weight308.40 g/mol
Exact Mass308.14
IUPAC Name4-[[2-(methanesulfonamido)-4-methylpentanoyl]-methylamino]butanoic acid
SMILESCC(C)CC(NS(C)(=O)=O)C(=O)N(C)CCCC(=O)O
InChIInChI=1S/C12H24N2O5S/c1-9(2)8-10(13-20(4,18)19)12(17)14(3)7-5-6-11(15)16/h9-10,13H,5-8H2,1-4H3,(H,15,16)
InChIKeyXGAHJDOWKSKNBA-UHFFFAOYSA-N
XLogP0.27
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[ethyl-[2-(methanesulfonamido)-4-methylpentanoyl]amino]acetic acid
CID 61022830
4-[2-methoxypropanoyl(methyl)amino]butanoic acid
CID 115729894
4-[3,5-dimethylhexanoyl(methyl)amino]butanoic acid
CID 119172664
4-[methyl-[2-(thiophen-2-ylsulfonylamino)propanoyl]amino]butanoic acid
CID 119173398
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(methanesulfonamido)-N,4-dimethylpentanamide
CID 75461028
(2S)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(methanesulfonamido)-N,4-dimethylpentanamide
CID 94150545
(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
2-(methanesulfonamido)-N,4-dimethylpentanamide
CID 13443889
4-[methyl(2-methylpropylcarbamoyl)amino]butanoic acid
CID 43151937
4-[methyl-[(2R)-2-methyl-3-phenylpropanoyl]amino]butanoic acid
CID 97323909
(2S)-4-hydroxy-2-[[2-(methanesulfonamido)-4-methylpentanoyl]amino]butanoic acid
CID 107822218

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(methanesulfonamido)-4-methylpentanoyl]-methylamino]butanoic acid?
The IUPAC name of 4-[[2-(methanesulfonamido)-4-methylpentanoyl]-methylamino]butanoic acid (CID 43360119) is 4-[[2-(methanesulfonamido)-4-methylpentanoyl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[2-(methanesulfonamido)-4-methylpentanoyl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[2-(methanesulfonamido)-4-methylpentanoyl]-methylamino]butanoic acid is CC(C)CC(NS(C)(=O)=O)C(=O)N(C)CCCC(=O)O.
What is the InChIKey of 4-[[2-(methanesulfonamido)-4-methylpentanoyl]-methylamino]butanoic acid?
The InChIKey is XGAHJDOWKSKNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O5S/c1-9(2)8-10(13-20(4,18)19)12(17)14(3)7-5-6-11(15)16/h9-10,13H,5-8H2,1-4H3,(H,15,16).
What are the key properties of 4-[[2-(methanesulfonamido)-4-methylpentanoyl]-methylamino]butanoic acid?
4-[[2-(methanesulfonamido)-4-methylpentanoyl]-methylamino]butanoic acid has a molecular weight of 308.40 g/mol, XLogP of 0.27, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(methanesulfonamido)-4-methylpentanoyl]-methylamino]butanoic acid is sourced from PubChem (CID 43360119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).