1-[[(2S)-2-hydroxy-2-phenylethyl]amino]propane-2-sulfonic acid

C11H17NO4S — CID 87095458

IUPAC1-[[(2S)-2-hydroxy-2-phenylethyl]amino]propane-2-sulfonic acid
SMILESCC(CNC[C@@H](O)c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C11H17NO4S/c1-9(17(14,15)16)7-12-8-11(13)10-5-3-2-4-6-10/h2-6,9,11-13H,7-8H2,1H3,(H,14,15,16)/t9?,11-/m1/s1
InChIKeyZVBHPZFCFIAZKU-HCCKASOXSA-N
MW259.33 g/mol
LogP0.59
Rot. Bonds6

About 1-[[(2S)-2-hydroxy-2-phenylethyl]amino]propane-2-sulfonic acid

1-[[(2S)-2-hydroxy-2-phenylethyl]amino]propane-2-sulfonic acid (PubChem CID 87095458) has the molecular formula C11H17NO4S and a molecular weight of 259.33 g/mol. Its IUPAC name is 1-[[(2S)-2-hydroxy-2-phenylethyl]amino]propane-2-sulfonic acid.

Molecular Properties

Compound Name1-[[(2S)-2-hydroxy-2-phenylethyl]amino]propane-2-sulfonic acid
PubChem CID87095458
Molecular FormulaC11H17NO4S
Molecular Weight259.33 g/mol
Exact Mass259.09
IUPAC Name1-[[(2S)-2-hydroxy-2-phenylethyl]amino]propane-2-sulfonic acid
SMILESCC(CNC[C@@H](O)c1ccccc1)S(=O)(=O)O
InChIInChI=1S/C11H17NO4S/c1-9(17(14,15)16)7-12-8-11(13)10-5-3-2-4-6-10/h2-6,9,11-13H,7-8H2,1H3,(H,14,15,16)/t9?,11-/m1/s1
InChIKeyZVBHPZFCFIAZKU-HCCKASOXSA-N
XLogP0.59
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]-1-phenylethanol
CID 902475
2-(2-methylpropylamino)-1-phenylethanol
CID 3939463
1-phenyl-2-(2-phenylpropylamino)ethanol
CID 17158257
(1R)-1-phenyl-2-(2-phenylpropylamino)ethanol
CID 67763390
(1S)-2-(2-hydroxysulfonothioyloxyethylamino)-1-phenylethanol
CID 90473582
3-hydroxy-4-[(2-hydroxy-2-phenylethyl)amino]butanoic acid
CID 103238121
(1S)-2-(ethylamino)-1-phenylethanol
CID 38989247
(1S)-2-(3-methylsulfonylpropylamino)-1-phenylethanol
CID 93451131
2-[(2-methoxy-2-phenylethyl)amino]-1-phenylethanol
CID 110176855
1-(4-chlorophenyl)-2-(2-phenylpropylamino)ethanol
CID 115577747
2-[2-[methyl(propan-2-yl)amino]ethylamino]-1-phenylethanol
CID 62642687
1-(4-fluorophenyl)-2-(2-phenylpropylamino)ethanol
CID 115577350

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-2-hydroxy-2-phenylethyl]amino]propane-2-sulfonic acid?
The IUPAC name of 1-[[(2S)-2-hydroxy-2-phenylethyl]amino]propane-2-sulfonic acid (CID 87095458) is 1-[[(2S)-2-hydroxy-2-phenylethyl]amino]propane-2-sulfonic acid.
What is the SMILES notation for 1-[[(2S)-2-hydroxy-2-phenylethyl]amino]propane-2-sulfonic acid?
The canonical SMILES for 1-[[(2S)-2-hydroxy-2-phenylethyl]amino]propane-2-sulfonic acid is CC(CNC[C@@H](O)c1ccccc1)S(=O)(=O)O.
What is the InChIKey of 1-[[(2S)-2-hydroxy-2-phenylethyl]amino]propane-2-sulfonic acid?
The InChIKey is ZVBHPZFCFIAZKU-HCCKASOXSA-N. The full InChI is InChI=1S/C11H17NO4S/c1-9(17(14,15)16)7-12-8-11(13)10-5-3-2-4-6-10/h2-6,9,11-13H,7-8H2,1H3,(H,14,15,16)/t9?,11-/m1/s1.
What are the key properties of 1-[[(2S)-2-hydroxy-2-phenylethyl]amino]propane-2-sulfonic acid?
1-[[(2S)-2-hydroxy-2-phenylethyl]amino]propane-2-sulfonic acid has a molecular weight of 259.33 g/mol, XLogP of 0.59, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-2-hydroxy-2-phenylethyl]amino]propane-2-sulfonic acid is sourced from PubChem (CID 87095458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).