3-[[(1R)-4,4-dimethyl-1-phenylpent-2-enyl]amino]propane-1-sulfonic acid

C16H25NO3S — CID 91102068

IUPAC3-[[(1R)-4,4-dimethyl-1-phenylpent-2-enyl]amino]propane-1-sulfonic acid
SMILESCC(C)(C)C=C[C@@H](NCCCS(=O)(=O)O)c1ccccc1
InChIInChI=1S/C16H25NO3S/c1-16(2,3)11-10-15(14-8-5-4-6-9-14)17-12-7-13-21(18,19)20/h4-6,8-11,15,17H,7,12-13H2,1-3H3,(H,18,19,20)/t15-/m1/s1
InChIKeyNVZNYXNAYIIIDS-OAHLLOKOSA-N
MW311.45 g/mol
LogP3.20
Rot. Bonds7

About 3-[[(1R)-4,4-dimethyl-1-phenylpent-2-enyl]amino]propane-1-sulfonic acid

3-[[(1R)-4,4-dimethyl-1-phenylpent-2-enyl]amino]propane-1-sulfonic acid (PubChem CID 91102068) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 3-[[(1R)-4,4-dimethyl-1-phenylpent-2-enyl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[(1R)-4,4-dimethyl-1-phenylpent-2-enyl]amino]propane-1-sulfonic acid
PubChem CID91102068
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name3-[[(1R)-4,4-dimethyl-1-phenylpent-2-enyl]amino]propane-1-sulfonic acid
SMILESCC(C)(C)C=C[C@@H](NCCCS(=O)(=O)O)c1ccccc1
InChIInChI=1S/C16H25NO3S/c1-16(2,3)11-10-15(14-8-5-4-6-9-14)17-12-7-13-21(18,19)20/h4-6,8-11,15,17H,7,12-13H2,1-3H3,(H,18,19,20)/t15-/m1/s1
InChIKeyNVZNYXNAYIIIDS-OAHLLOKOSA-N
XLogP3.20
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.20
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'}

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Related Compounds

3-[[1-(4-chlorophenyl)-4,4-dimethylpent-2-enyl]amino]propane-1-sulfonic acid
CID 72557327
3-[[(2R)-5,5-dimethyl-1-phenylhex-3-en-2-yl]amino]propane-1-sulfonic acid
CID 90946996
(E,5R)-8,8-dimethyl-5-phenylnon-6-ene-1-sulfonic acid
CID 58052940
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-(1,2-diphenylethylamino)propane-1-sulfonic acid
CID 15086169
3-[[(3R)-1-(4-tert-butylphenyl)-5-methylhex-1-en-3-yl]amino]propane-1-sulfonic acid
CID 91420498
N-[(1S)-1-phenylprop-2-enyl]hexan-1-amine
CID 11830897
3-[1-(3-fluorophenyl)ethylamino]propane-1-sulfonic acid
CID 58691957
ethane;3-[[(2S)-3-hydroxy-1-phenylbut-3-en-2-yl]amino]propane-1-sulfonic acid
CID 142978331
2-[(2,2-diphenylacetyl)amino]ethanesulfonic acid
CID 7209593
4-(benzylamino)butane-1-sulfonic acid
CID 11368524

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-4,4-dimethyl-1-phenylpent-2-enyl]amino]propane-1-sulfonic acid?
The IUPAC name of 3-[[(1R)-4,4-dimethyl-1-phenylpent-2-enyl]amino]propane-1-sulfonic acid (CID 91102068) is 3-[[(1R)-4,4-dimethyl-1-phenylpent-2-enyl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[(1R)-4,4-dimethyl-1-phenylpent-2-enyl]amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[(1R)-4,4-dimethyl-1-phenylpent-2-enyl]amino]propane-1-sulfonic acid is CC(C)(C)C=C[C@@H](NCCCS(=O)(=O)O)c1ccccc1.
What is the InChIKey of 3-[[(1R)-4,4-dimethyl-1-phenylpent-2-enyl]amino]propane-1-sulfonic acid?
The InChIKey is NVZNYXNAYIIIDS-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-16(2,3)11-10-15(14-8-5-4-6-9-14)17-12-7-13-21(18,19)20/h4-6,8-11,15,17H,7,12-13H2,1-3H3,(H,18,19,20)/t15-/m1/s1.
What are the key properties of 3-[[(1R)-4,4-dimethyl-1-phenylpent-2-enyl]amino]propane-1-sulfonic acid?
3-[[(1R)-4,4-dimethyl-1-phenylpent-2-enyl]amino]propane-1-sulfonic acid has a molecular weight of 311.45 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-4,4-dimethyl-1-phenylpent-2-enyl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 91102068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).