4-[(4-hydroxy-1-phenylbutan-2-yl)amino]butane-1-sulfonic acid

C14H23NO4S — CID 87150595

IUPAC4-[(4-hydroxy-1-phenylbutan-2-yl)amino]butane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCNC(CCO)Cc1ccccc1
InChIInChI=1S/C14H23NO4S/c16-10-8-14(12-13-6-2-1-3-7-13)15-9-4-5-11-20(17,18)19/h1-3,6-7,14-16H,4-5,8-12H2,(H,17,18,19)
InChIKeyPINLZNXMWYDFMR-UHFFFAOYSA-N
MW301.41 g/mol
LogP1.24
Rot. Bonds10

About 4-[(4-hydroxy-1-phenylbutan-2-yl)amino]butane-1-sulfonic acid

4-[(4-hydroxy-1-phenylbutan-2-yl)amino]butane-1-sulfonic acid (PubChem CID 87150595) has the molecular formula C14H23NO4S and a molecular weight of 301.41 g/mol. Its IUPAC name is 4-[(4-hydroxy-1-phenylbutan-2-yl)amino]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[(4-hydroxy-1-phenylbutan-2-yl)amino]butane-1-sulfonic acid
PubChem CID87150595
Molecular FormulaC14H23NO4S
Molecular Weight301.41 g/mol
Exact Mass301.13
IUPAC Name4-[(4-hydroxy-1-phenylbutan-2-yl)amino]butane-1-sulfonic acid
SMILESO=S(=O)(O)CCCCNC(CCO)Cc1ccccc1
InChIInChI=1S/C14H23NO4S/c16-10-8-14(12-13-6-2-1-3-7-13)15-9-4-5-11-20(17,18)19/h1-3,6-7,14-16H,4-5,8-12H2,(H,17,18,19)
InChIKeyPINLZNXMWYDFMR-UHFFFAOYSA-N
XLogP1.24
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(1,2-diphenylethylamino)propane-1-sulfonic acid
CID 15086169
2-(3-methylsulfonylpropylamino)-3-phenylpropan-1-ol
CID 55168818
ethane;3-[[(2S)-3-hydroxy-1-phenylbut-3-en-2-yl]amino]propane-1-sulfonic acid
CID 142978331
3-[(1-amino-3-phenylpropan-2-yl)amino]propan-1-ol
CID 65378024
3-[[(2R)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]propane-1-sulfonic acid
CID 59771694
[(2R)-4-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 142645077
4-(benzylamino)butane-1-sulfonic acid
CID 11368524
2-(heptylamino)-3-phenylpropan-1-ol
CID 63260589
3-[[(2R)-5,5-dimethyl-1-phenylhex-3-en-2-yl]amino]propane-1-sulfonic acid
CID 90946996
10-phenyldecane-1-sulfonic acid
CID 58984189
3-[(2-benzyl-3-sulfanylpropanoyl)amino]propane-1-sulfonic acid
CID 15120721
3-[[(2R)-1-hydroxypentan-2-yl]amino]propane-1-sulfonic acid
CID 58052830

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-1-phenylbutan-2-yl)amino]butane-1-sulfonic acid?
The IUPAC name of 4-[(4-hydroxy-1-phenylbutan-2-yl)amino]butane-1-sulfonic acid (CID 87150595) is 4-[(4-hydroxy-1-phenylbutan-2-yl)amino]butane-1-sulfonic acid.
What is the SMILES notation for 4-[(4-hydroxy-1-phenylbutan-2-yl)amino]butane-1-sulfonic acid?
The canonical SMILES for 4-[(4-hydroxy-1-phenylbutan-2-yl)amino]butane-1-sulfonic acid is O=S(=O)(O)CCCCNC(CCO)Cc1ccccc1.
What is the InChIKey of 4-[(4-hydroxy-1-phenylbutan-2-yl)amino]butane-1-sulfonic acid?
The InChIKey is PINLZNXMWYDFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4S/c16-10-8-14(12-13-6-2-1-3-7-13)15-9-4-5-11-20(17,18)19/h1-3,6-7,14-16H,4-5,8-12H2,(H,17,18,19).
What are the key properties of 4-[(4-hydroxy-1-phenylbutan-2-yl)amino]butane-1-sulfonic acid?
4-[(4-hydroxy-1-phenylbutan-2-yl)amino]butane-1-sulfonic acid has a molecular weight of 301.41 g/mol, XLogP of 1.24, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-1-phenylbutan-2-yl)amino]butane-1-sulfonic acid is sourced from PubChem (CID 87150595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).