4-[[(E)-2-methylpent-3-en-2-yl]amino]butane-1-sulfonic acid

C10H21NO3S — CID 163545476

IUPAC4-[[(E)-2-methylpent-3-en-2-yl]amino]butane-1-sulfonic acid
SMILESC/C=C/C(C)(C)NCCCCS(=O)(=O)O
InChIInChI=1S/C10H21NO3S/c1-4-7-10(2,3)11-8-5-6-9-15(12,13)14/h4,7,11H,5-6,8-9H2,1-3H3,(H,12,13,14)/b7-4+
InChIKeyFERNUNZRKQIZSF-QPJJXVBHSA-N
MW235.35 g/mol
LogP1.60
Rot. Bonds7

About 4-[[(E)-2-methylpent-3-en-2-yl]amino]butane-1-sulfonic acid

4-[[(E)-2-methylpent-3-en-2-yl]amino]butane-1-sulfonic acid (PubChem CID 163545476) has the molecular formula C10H21NO3S and a molecular weight of 235.35 g/mol. Its IUPAC name is 4-[[(E)-2-methylpent-3-en-2-yl]amino]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[[(E)-2-methylpent-3-en-2-yl]amino]butane-1-sulfonic acid
PubChem CID163545476
Molecular FormulaC10H21NO3S
Molecular Weight235.35 g/mol
Exact Mass235.12
IUPAC Name4-[[(E)-2-methylpent-3-en-2-yl]amino]butane-1-sulfonic acid
SMILESC/C=C/C(C)(C)NCCCCS(=O)(=O)O
InChIInChI=1S/C10H21NO3S/c1-4-7-10(2,3)11-8-5-6-9-15(12,13)14/h4,7,11H,5-6,8-9H2,1-3H3,(H,12,13,14)/b7-4+
InChIKeyFERNUNZRKQIZSF-QPJJXVBHSA-N
XLogP1.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[[(E)-2-methylpent-3-en-2-yl]amino]butane-1-sulfonic acid with MolForge

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Related Compounds

3-[[(1S)-cyclohex-2-en-1-yl]amino]propane-1-sulfonic acid
CID 42627351
3-[[(1S)-cyclohex-3-en-1-yl]amino]propane-1-sulfonic acid
CID 46829303
3-[[(1R)-cyclohex-2-en-1-yl]amino]propane-1-sulfonic acid
CID 53361980
2-(Cyclohexa-2,5-dien-1-ylamino)ethanesulfonic acid
CID 91885375
3-[[(1R)-cyclohex-3-en-1-yl]amino]propane-1-sulfonic acid
CID 126456395
3-(2-Methylpent-4-en-2-ylamino)propane-1-sulfonic acid
CID 11976876
3-(2-Methylbut-3-en-2-ylamino)propane-1-sulfonic acid
CID 11976879
4-Methyl-1,2,3,6-tetrahydropyridine-3-sulfonic acid
CID 20562268
1-(Tert-butylamino)hex-5-ene-3-sulfonic acid
CID 58052869
3-(1,2,3,6-Tetrahydropyridin-2-yl)propane-1-sulfonic acid
CID 87176084
4-[(4-Methylidenecyclopent-2-en-1-yl)amino]butane-1-sulfonic acid
CID 89301417
3-(Cyclohexa-1,5-dien-1-ylmethylamino)propane-1-sulfonic acid
CID 142775027

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-2-methylpent-3-en-2-yl]amino]butane-1-sulfonic acid?
The IUPAC name of 4-[[(E)-2-methylpent-3-en-2-yl]amino]butane-1-sulfonic acid (CID 163545476) is 4-[[(E)-2-methylpent-3-en-2-yl]amino]butane-1-sulfonic acid.
What is the SMILES notation for 4-[[(E)-2-methylpent-3-en-2-yl]amino]butane-1-sulfonic acid?
The canonical SMILES for 4-[[(E)-2-methylpent-3-en-2-yl]amino]butane-1-sulfonic acid is C/C=C/C(C)(C)NCCCCS(=O)(=O)O.
What is the InChIKey of 4-[[(E)-2-methylpent-3-en-2-yl]amino]butane-1-sulfonic acid?
The InChIKey is FERNUNZRKQIZSF-QPJJXVBHSA-N. The full InChI is InChI=1S/C10H21NO3S/c1-4-7-10(2,3)11-8-5-6-9-15(12,13)14/h4,7,11H,5-6,8-9H2,1-3H3,(H,12,13,14)/b7-4+.
What are the key properties of 4-[[(E)-2-methylpent-3-en-2-yl]amino]butane-1-sulfonic acid?
4-[[(E)-2-methylpent-3-en-2-yl]amino]butane-1-sulfonic acid has a molecular weight of 235.35 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-2-methylpent-3-en-2-yl]amino]butane-1-sulfonic acid is sourced from PubChem (CID 163545476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).