2-(3,3-dimethylbutylsulfonylamino)-5-methoxypentanoic acid

C12H25NO5S — CID 104936567

IUPAC2-(3,3-dimethylbutylsulfonylamino)-5-methoxypentanoic acid
SMILESCOCCCC(NS(=O)(=O)CCC(C)(C)C)C(=O)O
InChIInChI=1S/C12H25NO5S/c1-12(2,3)7-9-19(16,17)13-10(11(14)15)6-5-8-18-4/h10,13H,5-9H2,1-4H3,(H,14,15)
InChIKeyWJCDSJUEUITQTA-UHFFFAOYSA-N
MW295.40 g/mol
LogP1.22
Rot. Bonds9

About 2-(3,3-dimethylbutylsulfonylamino)-5-methoxypentanoic acid

2-(3,3-dimethylbutylsulfonylamino)-5-methoxypentanoic acid (PubChem CID 104936567) has the molecular formula C12H25NO5S and a molecular weight of 295.40 g/mol. Its IUPAC name is 2-(3,3-dimethylbutylsulfonylamino)-5-methoxypentanoic acid.

Molecular Properties

Compound Name2-(3,3-dimethylbutylsulfonylamino)-5-methoxypentanoic acid
PubChem CID104936567
Molecular FormulaC12H25NO5S
Molecular Weight295.40 g/mol
Exact Mass295.15
IUPAC Name2-(3,3-dimethylbutylsulfonylamino)-5-methoxypentanoic acid
SMILESCOCCCC(NS(=O)(=O)CCC(C)(C)C)C(=O)O
InChIInChI=1S/C12H25NO5S/c1-12(2,3)7-9-19(16,17)13-10(11(14)15)6-5-8-18-4/h10,13H,5-9H2,1-4H3,(H,14,15)
InChIKeyWJCDSJUEUITQTA-UHFFFAOYSA-N
XLogP1.22
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(3,3-dimethylbutylsulfonylamino)-5-methoxypentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(3,3-dimethylbutylsulfonylamino)pentanoic acid
CID 104934822
(2S)-5-amino-2-(3-methoxypropylsulfonylamino)-5-oxopentanoic acid
CID 55172494
(2R)-2-(3-methoxypropylsulfonylamino)-4-methylsulfanylbutanoic acid
CID 104906657
(2S)-2-[2-[3-(3,3-dimethylbutoxy)propanoylamino]ethylsulfonylamino]-7,7-dimethyloctanoic acid
CID 164702921
5-methoxy-2-(2-pyridin-4-ylethylsulfonylamino)pentanoic acid
CID 81086349
(2S)-2-(3,3,3-trifluoropropylsulfonylamino)hexanoic acid
CID 122070574
4-methoxy-2-[(3-methoxy-3-oxopropyl)sulfonylamino]butanoic acid
CID 62480752
N-(4-hydroxy-1-methoxybutan-2-yl)-3,3-dimethylbutane-1-sulfonamide
CID 103861215
5-methoxy-2-(2,4,4-trimethylpentan-2-ylcarbamoylamino)pentanoic acid
CID 81086247
2-[(3,5-dimethylphenyl)sulfonylamino]-5-methoxypentanoic acid
CID 81086194
2-(3,3-dimethylbutylsulfonylamino)-3-hydroxybutanoic acid
CID 104932555
5-methoxy-2-[2-(methylsulfamoyl)ethylcarbamoylamino]pentanoic acid
CID 106340722

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutylsulfonylamino)-5-methoxypentanoic acid?
The IUPAC name of 2-(3,3-dimethylbutylsulfonylamino)-5-methoxypentanoic acid (CID 104936567) is 2-(3,3-dimethylbutylsulfonylamino)-5-methoxypentanoic acid.
What is the SMILES notation for 2-(3,3-dimethylbutylsulfonylamino)-5-methoxypentanoic acid?
The canonical SMILES for 2-(3,3-dimethylbutylsulfonylamino)-5-methoxypentanoic acid is COCCCC(NS(=O)(=O)CCC(C)(C)C)C(=O)O.
What is the InChIKey of 2-(3,3-dimethylbutylsulfonylamino)-5-methoxypentanoic acid?
The InChIKey is WJCDSJUEUITQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO5S/c1-12(2,3)7-9-19(16,17)13-10(11(14)15)6-5-8-18-4/h10,13H,5-9H2,1-4H3,(H,14,15).
What are the key properties of 2-(3,3-dimethylbutylsulfonylamino)-5-methoxypentanoic acid?
2-(3,3-dimethylbutylsulfonylamino)-5-methoxypentanoic acid has a molecular weight of 295.40 g/mol, XLogP of 1.22, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutylsulfonylamino)-5-methoxypentanoic acid is sourced from PubChem (CID 104936567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).