4-(tert-butylamino)butane-1-sulfonic acid

C8H19NO3S — CID 11264273

IUPAC4-(tert-butylamino)butane-1-sulfonic acid
SMILESCC(C)(C)NCCCCS(=O)(=O)O
InChIInChI=1S/C8H19NO3S/c1-8(2,3)9-6-4-5-7-13(10,11)12/h9H,4-7H2,1-3H3,(H,10,11,12)
InChIKeyQGNAQMRKVPZNSP-UHFFFAOYSA-N
MW209.31 g/mol
LogP1.04
Rot. Bonds5

About 4-(tert-butylamino)butane-1-sulfonic acid

4-(tert-butylamino)butane-1-sulfonic acid (PubChem CID 11264273) has the molecular formula C8H19NO3S and a molecular weight of 209.31 g/mol. Its IUPAC name is 4-(tert-butylamino)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(tert-butylamino)butane-1-sulfonic acid
PubChem CID11264273
Molecular FormulaC8H19NO3S
Molecular Weight209.31 g/mol
Exact Mass209.11
IUPAC Name4-(tert-butylamino)butane-1-sulfonic acid
SMILESCC(C)(C)NCCCCS(=O)(=O)O
InChIInChI=1S/C8H19NO3S/c1-8(2,3)9-6-4-5-7-13(10,11)12/h9H,4-7H2,1-3H3,(H,10,11,12)
InChIKeyQGNAQMRKVPZNSP-UHFFFAOYSA-N
XLogP1.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

CID 87664678
CID 87664678
N-tert-butyl-5-ethylsulfonylpentan-1-amine
CID 65097015
3-[(5-hydroxy-2-methylpentan-2-yl)amino]propane-1-sulfonic acid
CID 11976636
4-butan-2-ylsulfonyl-N-tert-butylbutan-1-amine
CID 106512726
3-[[(2S)-1-(tert-butylamino)-3-methylbutan-2-yl]amino]propane-1-sulfonic acid
CID 142978487
3-(2-methyltridecan-2-ylamino)propane-1-sulfonic acid
CID 18699565
octane-1,8-disulfonic acid
CID 18172926
methyl 3-(tert-butylamino)propane-1-sulfonate
CID 88578844
12-(tert-butylamino)dodecan-1-ol
CID 159274393
pentane-1,5-disulfonic acid;hydrate
CID 133062445
butane-1,4-disulfonic acid;ethene
CID 173210763
N'-tert-butyl-N-(2-methylsulfonylethyl)propane-1,3-diamine
CID 115577345

Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylamino)butane-1-sulfonic acid?
The IUPAC name of 4-(tert-butylamino)butane-1-sulfonic acid (CID 11264273) is 4-(tert-butylamino)butane-1-sulfonic acid.
What is the SMILES notation for 4-(tert-butylamino)butane-1-sulfonic acid?
The canonical SMILES for 4-(tert-butylamino)butane-1-sulfonic acid is CC(C)(C)NCCCCS(=O)(=O)O.
What is the InChIKey of 4-(tert-butylamino)butane-1-sulfonic acid?
The InChIKey is QGNAQMRKVPZNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO3S/c1-8(2,3)9-6-4-5-7-13(10,11)12/h9H,4-7H2,1-3H3,(H,10,11,12).
What are the key properties of 4-(tert-butylamino)butane-1-sulfonic acid?
4-(tert-butylamino)butane-1-sulfonic acid has a molecular weight of 209.31 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylamino)butane-1-sulfonic acid is sourced from PubChem (CID 11264273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).