3-[[(E,2S)-1-(4-methoxyphenyl)-5,5-dimethylhex-3-en-2-yl]amino]propane-1-sulfonic acid

C18H29NO4S — CID 59771699

IUPAC3-[[(E,2S)-1-(4-methoxyphenyl)-5,5-dimethylhex-3-en-2-yl]amino]propane-1-sulfonic acid
SMILESCOc1ccc(C[C@@H](/C=C/C(C)(C)C)NCCCS(=O)(=O)O)cc1
InChIInChI=1S/C18H29NO4S/c1-18(2,3)11-10-16(19-12-5-13-24(20,21)22)14-15-6-8-17(23-4)9-7-15/h6-11,16,19H,5,12-14H2,1-4H3,(H,20,21,22)/b11-10+/t16-/m1/s1
InChIKeyIHBYYTMQTGQZKU-SIFUEBAJSA-N
MW355.50 g/mol
LogP3.08
Rot. Bonds9

About 3-[[(E,2S)-1-(4-methoxyphenyl)-5,5-dimethylhex-3-en-2-yl]amino]propane-1-sulfonic acid

3-[[(E,2S)-1-(4-methoxyphenyl)-5,5-dimethylhex-3-en-2-yl]amino]propane-1-sulfonic acid (PubChem CID 59771699) has the molecular formula C18H29NO4S and a molecular weight of 355.50 g/mol. Its IUPAC name is 3-[[(E,2S)-1-(4-methoxyphenyl)-5,5-dimethylhex-3-en-2-yl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[(E,2S)-1-(4-methoxyphenyl)-5,5-dimethylhex-3-en-2-yl]amino]propane-1-sulfonic acid
PubChem CID59771699
Molecular FormulaC18H29NO4S
Molecular Weight355.50 g/mol
Exact Mass355.18
IUPAC Name3-[[(E,2S)-1-(4-methoxyphenyl)-5,5-dimethylhex-3-en-2-yl]amino]propane-1-sulfonic acid
SMILESCOc1ccc(C[C@@H](/C=C/C(C)(C)C)NCCCS(=O)(=O)O)cc1
InChIInChI=1S/C18H29NO4S/c1-18(2,3)11-10-16(19-12-5-13-24(20,21)22)14-15-6-8-17(23-4)9-7-15/h6-11,16,19H,5,12-14H2,1-4H3,(H,20,21,22)/b11-10+/t16-/m1/s1
InChIKeyIHBYYTMQTGQZKU-SIFUEBAJSA-N
XLogP3.08
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(E,2S)-1-(4-methoxyphenyl)-5,5-dimethylhex-3-en-2-yl]amino]propane-1-sulfonic acid?
The IUPAC name of 3-[[(E,2S)-1-(4-methoxyphenyl)-5,5-dimethylhex-3-en-2-yl]amino]propane-1-sulfonic acid (CID 59771699) is 3-[[(E,2S)-1-(4-methoxyphenyl)-5,5-dimethylhex-3-en-2-yl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[(E,2S)-1-(4-methoxyphenyl)-5,5-dimethylhex-3-en-2-yl]amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[(E,2S)-1-(4-methoxyphenyl)-5,5-dimethylhex-3-en-2-yl]amino]propane-1-sulfonic acid is COc1ccc(C[C@@H](/C=C/C(C)(C)C)NCCCS(=O)(=O)O)cc1.
What is the InChIKey of 3-[[(E,2S)-1-(4-methoxyphenyl)-5,5-dimethylhex-3-en-2-yl]amino]propane-1-sulfonic acid?
The InChIKey is IHBYYTMQTGQZKU-SIFUEBAJSA-N. The full InChI is InChI=1S/C18H29NO4S/c1-18(2,3)11-10-16(19-12-5-13-24(20,21)22)14-15-6-8-17(23-4)9-7-15/h6-11,16,19H,5,12-14H2,1-4H3,(H,20,21,22)/b11-10+/t16-/m1/s1.
What are the key properties of 3-[[(E,2S)-1-(4-methoxyphenyl)-5,5-dimethylhex-3-en-2-yl]amino]propane-1-sulfonic acid?
3-[[(E,2S)-1-(4-methoxyphenyl)-5,5-dimethylhex-3-en-2-yl]amino]propane-1-sulfonic acid has a molecular weight of 355.50 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E,2S)-1-(4-methoxyphenyl)-5,5-dimethylhex-3-en-2-yl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 59771699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).