3-[[(2R)-5,5-dimethyl-1-phenylhex-3-en-2-yl]amino]propane-1-sulfonic acid

C17H27NO3S — CID 90946996

IUPAC3-[[(2R)-5,5-dimethyl-1-phenylhex-3-en-2-yl]amino]propane-1-sulfonic acid
SMILESCC(C)(C)C=C[C@@H](Cc1ccccc1)NCCCS(=O)(=O)O
InChIInChI=1S/C17H27NO3S/c1-17(2,3)11-10-16(14-15-8-5-4-6-9-15)18-12-7-13-22(19,20)21/h4-6,8-11,16,18H,7,12-14H2,1-3H3,(H,19,20,21)/t16-/m0/s1
InChIKeyYEUVSMMYBFKRNM-INIZCTEOSA-N
MW325.47 g/mol
LogP3.07
Rot. Bonds8

About 3-[[(2R)-5,5-dimethyl-1-phenylhex-3-en-2-yl]amino]propane-1-sulfonic acid

3-[[(2R)-5,5-dimethyl-1-phenylhex-3-en-2-yl]amino]propane-1-sulfonic acid (PubChem CID 90946996) has the molecular formula C17H27NO3S and a molecular weight of 325.47 g/mol. Its IUPAC name is 3-[[(2R)-5,5-dimethyl-1-phenylhex-3-en-2-yl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[(2R)-5,5-dimethyl-1-phenylhex-3-en-2-yl]amino]propane-1-sulfonic acid
PubChem CID90946996
Molecular FormulaC17H27NO3S
Molecular Weight325.47 g/mol
Exact Mass325.17
IUPAC Name3-[[(2R)-5,5-dimethyl-1-phenylhex-3-en-2-yl]amino]propane-1-sulfonic acid
SMILESCC(C)(C)C=C[C@@H](Cc1ccccc1)NCCCS(=O)(=O)O
InChIInChI=1S/C17H27NO3S/c1-17(2,3)11-10-16(14-15-8-5-4-6-9-15)18-12-7-13-22(19,20)21/h4-6,8-11,16,18H,7,12-14H2,1-3H3,(H,19,20,21)/t16-/m0/s1
InChIKeyYEUVSMMYBFKRNM-INIZCTEOSA-N
XLogP3.07
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.47
LogP ≤ 53.07
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 3-[[(2R)-5,5-dimethyl-1-phenylhex-3-en-2-yl]amino]propane-1-sulfonic 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

3-[[(E,2S)-1-(4-chlorophenyl)-5,5-dimethylhex-3-en-2-yl]amino]propane-1-sulfonic acid
CID 59771530
3-[[(E,2S)-1-(4-methoxyphenyl)-5,5-dimethylhex-3-en-2-yl]amino]propane-1-sulfonic acid
CID 59771699
3-[[(1R)-4,4-dimethyl-1-phenylpent-2-enyl]amino]propane-1-sulfonic acid
CID 91102068
3-(1,2-diphenylethylamino)propane-1-sulfonic acid
CID 15086169
ethane;3-[[(2S)-3-hydroxy-1-phenylbut-3-en-2-yl]amino]propane-1-sulfonic acid
CID 142978331
3-[[1-(4-chlorophenyl)-4,4-dimethylpent-2-enyl]amino]propane-1-sulfonic acid
CID 72557327
(E,5R)-8,8-dimethyl-5-phenylnon-6-ene-1-sulfonic acid
CID 58052940
4-[(4-hydroxy-1-phenylbutan-2-yl)amino]butane-1-sulfonic acid
CID 87150595
3-[[(2R)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]propane-1-sulfonic acid
CID 59771694
3-[(2-benzyl-3-sulfanylpropanoyl)amino]propane-1-sulfonic acid
CID 15120721
3-[[(3R)-1-(4-tert-butylphenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid
CID 91420498
4-(benzylamino)butane-1-sulfonic acid
CID 11368524

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-5,5-dimethyl-1-phenylhex-3-en-2-yl]amino]propane-1-sulfonic acid?
The IUPAC name of 3-[[(2R)-5,5-dimethyl-1-phenylhex-3-en-2-yl]amino]propane-1-sulfonic acid (CID 90946996) is 3-[[(2R)-5,5-dimethyl-1-phenylhex-3-en-2-yl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[(2R)-5,5-dimethyl-1-phenylhex-3-en-2-yl]amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[(2R)-5,5-dimethyl-1-phenylhex-3-en-2-yl]amino]propane-1-sulfonic acid is CC(C)(C)C=C[C@@H](Cc1ccccc1)NCCCS(=O)(=O)O.
What is the InChIKey of 3-[[(2R)-5,5-dimethyl-1-phenylhex-3-en-2-yl]amino]propane-1-sulfonic acid?
The InChIKey is YEUVSMMYBFKRNM-INIZCTEOSA-N. The full InChI is InChI=1S/C17H27NO3S/c1-17(2,3)11-10-16(14-15-8-5-4-6-9-15)18-12-7-13-22(19,20)21/h4-6,8-11,16,18H,7,12-14H2,1-3H3,(H,19,20,21)/t16-/m0/s1.
What are the key properties of 3-[[(2R)-5,5-dimethyl-1-phenylhex-3-en-2-yl]amino]propane-1-sulfonic acid?
3-[[(2R)-5,5-dimethyl-1-phenylhex-3-en-2-yl]amino]propane-1-sulfonic acid has a molecular weight of 325.47 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-5,5-dimethyl-1-phenylhex-3-en-2-yl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 90946996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).