3-[[(3R)-1-(4-tert-butylphenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid

C20H33NO3S — CID 91420498

IUPAC3-[[(3R)-1-(4-tert-butylphenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid
SMILESCC(C)C[C@H](C=Cc1ccc(C(C)(C)C)cc1)NCCCS(=O)(=O)O
InChIInChI=1S/C20H33NO3S/c1-16(2)15-19(21-13-6-14-25(22,23)24)12-9-17-7-10-18(11-8-17)20(3,4)5/h7-12,16,19,21H,6,13-15H2,1-5H3,(H,22,23,24)/t19-/m0/s1
InChIKeyXSCDEVWOHHPZAR-IBGZPJMESA-N
MW367.56 g/mol
LogP4.28
Rot. Bonds9

About 3-[[(3R)-1-(4-tert-butylphenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid

3-[[(3R)-1-(4-tert-butylphenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid (PubChem CID 91420498) has the molecular formula C20H33NO3S and a molecular weight of 367.56 g/mol. Its IUPAC name is 3-[[(3R)-1-(4-tert-butylphenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[(3R)-1-(4-tert-butylphenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid
PubChem CID91420498
Molecular FormulaC20H33NO3S
Molecular Weight367.56 g/mol
Exact Mass367.22
IUPAC Name3-[[(3R)-1-(4-tert-butylphenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid
SMILESCC(C)C[C@H](C=Cc1ccc(C(C)(C)C)cc1)NCCCS(=O)(=O)O
InChIInChI=1S/C20H33NO3S/c1-16(2)15-19(21-13-6-14-25(22,23)24)12-9-17-7-10-18(11-8-17)20(3,4)5/h7-12,16,19,21H,6,13-15H2,1-5H3,(H,22,23,24)/t19-/m0/s1
InChIKeyXSCDEVWOHHPZAR-IBGZPJMESA-N
XLogP4.28
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.56
LogP ≤ 54.28
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

3-[[(E,3R)-1-(4-bromophenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid
CID 59771595
3-[[(3R)-1-(4-bromophenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid
CID 90714212
3-[[(E,3S)-1-(4-bromophenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid
CID 59771729
3-[[(E)-1-(4-fluorophenyl)-4-methylpent-1-en-3-yl]amino]propane-1-sulfonic acid
CID 58724654
3-[[(E,3S)-1-(4-bromophenyl)-4-methylpent-1-en-3-yl]amino]propane-1-sulfonic acid
CID 59771633
3-[[(E,3S)-1-(4-chlorophenyl)-4-methylpent-1-en-3-yl]amino]propane-1-sulfonic acid
CID 59771576
(E)-1-(4-fluorophenyl)-N-(3-hydroxysulfanylpropyl)-5-methylhex-1-en-3-amine
CID 143236237
4-[2-(4-bromophenyl)ethenyl]-6-methylheptane-1-sulfonic acid
CID 171935013
(E)-1-[4-(1-aminoethyl)phenyl]-N-(3-hydroxysulfanylpropyl)-5-methylhex-1-en-3-amine
CID 142978499
3-[[(2R)-5,5-dimethyl-1-phenylhex-3-en-2-yl]amino]propane-1-sulfonic acid
CID 90946996
3-[[(1R)-4,4-dimethyl-1-phenylpent-2-enyl]amino]propane-1-sulfonic acid
CID 91102068
3-[[(E,2S)-1-(4-chlorophenyl)-5,5-dimethylhex-3-en-2-yl]amino]propane-1-sulfonic acid
CID 59771530

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-1-(4-tert-butylphenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid?
The IUPAC name of 3-[[(3R)-1-(4-tert-butylphenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid (CID 91420498) is 3-[[(3R)-1-(4-tert-butylphenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[(3R)-1-(4-tert-butylphenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[(3R)-1-(4-tert-butylphenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid is CC(C)C[C@H](C=Cc1ccc(C(C)(C)C)cc1)NCCCS(=O)(=O)O.
What is the InChIKey of 3-[[(3R)-1-(4-tert-butylphenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid?
The InChIKey is XSCDEVWOHHPZAR-IBGZPJMESA-N. The full InChI is InChI=1S/C20H33NO3S/c1-16(2)15-19(21-13-6-14-25(22,23)24)12-9-17-7-10-18(11-8-17)20(3,4)5/h7-12,16,19,21H,6,13-15H2,1-5H3,(H,22,23,24)/t19-/m0/s1.
What are the key properties of 3-[[(3R)-1-(4-tert-butylphenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid?
3-[[(3R)-1-(4-tert-butylphenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid has a molecular weight of 367.56 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-1-(4-tert-butylphenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 91420498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).