2-(2-ethoxyethylsulfanyl)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid

C27H31NO4S — CID 69103201

IUPAC2-(2-ethoxyethylsulfanyl)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid
SMILESCCOCCSc1cc(-c2ccc(CCNC[C@@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIInChI=1S/C27H31NO4S/c1-2-32-16-17-33-26-18-23(12-13-24(26)27(30)31)21-10-8-20(9-11-21)14-15-28-19-25(29)22-6-4-3-5-7-22/h3-13,18,25,28-29H,2,14-17,19H2,1H3,(H,30,31)/t25-/m1/s1
InChIKeyTXRLQCAXEHPMGN-RUZDIDTESA-N
MW465.62 g/mol
LogP5.05
Rot. Bonds13

About 2-(2-ethoxyethylsulfanyl)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid

2-(2-ethoxyethylsulfanyl)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid (PubChem CID 69103201) has the molecular formula C27H31NO4S and a molecular weight of 465.62 g/mol. Its IUPAC name is 2-(2-ethoxyethylsulfanyl)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-(2-ethoxyethylsulfanyl)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid
PubChem CID69103201
Molecular FormulaC27H31NO4S
Molecular Weight465.62 g/mol
Exact Mass465.20
IUPAC Name2-(2-ethoxyethylsulfanyl)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid
SMILESCCOCCSc1cc(-c2ccc(CCNC[C@@H](O)c3ccccc3)cc2)ccc1C(=O)O
InChIInChI=1S/C27H31NO4S/c1-2-32-16-17-33-26-18-23(12-13-24(26)27(30)31)21-10-8-20(9-11-21)14-15-28-19-25(29)22-6-4-3-5-7-22/h3-13,18,25,28-29H,2,14-17,19H2,1H3,(H,30,31)/t25-/m1/s1
InChIKeyTXRLQCAXEHPMGN-RUZDIDTESA-N
XLogP5.05
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.62
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(2-ethoxyethylsulfanyl)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid with MolForge

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Related Compounds

(R)-4''-(2-(2-hydroxy-2-phenylethylamino)ethyl)-3-(isopropylthio)biphenyl-4-carboxylic acid
CID 11453340
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-ylsulfanylbenzamide;hydrochloride
CID 42626404
2-cyclohexylsulfanyl-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;hydrochloride
CID 42639490
4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid
CID 24895789
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfonylbenzoic acid
CID 24823627
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propylsulfanylbenzamide;hydrochloride
CID 42639488
methyl 2-[(S)-[(2S)-morpholin-2-yl]-phenylmethyl]sulfanylbenzoate
CID 44457050
Methyl 4-[2-[[2-hydroxy-2-[3-(trifluoromethylsulfanyl)phenyl]ethyl]amino]propyl]benzoate;hydrobromide
CID 44522738
4''-(2-{[(2R)-2-Hydroxy-2-phenylethyl]amino}ethyl)-3-(isopropylsulfanyl)-N-(methylsulfonyl)biphenyl-4-carboxamide Hydrochloride
CID 11352782
4-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-ylsulfanylbenzamide
CID 72813142
4''-(2-{[(2R)-2-Hydroxy-2-phenylethyl]amino}ethyl)-N-(methylsulfonyl)-3-(propylsulfanyl)biphenyl-4-carboxamide Hydrochloride
CID 42639489
3-(Cyclohexylsulfanyl)-4''-(2-{[(2R)-2-hydroxy-2-phenylethyl]amino}-ethyl)-N-(methylsulfonyl)biphenyl-4-carboxamide Hydrochloride
CID 42639491

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyethylsulfanyl)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid?
The IUPAC name of 2-(2-ethoxyethylsulfanyl)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid (CID 69103201) is 2-(2-ethoxyethylsulfanyl)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid.
What is the SMILES notation for 2-(2-ethoxyethylsulfanyl)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid?
The canonical SMILES for 2-(2-ethoxyethylsulfanyl)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid is CCOCCSc1cc(-c2ccc(CCNC[C@@H](O)c3ccccc3)cc2)ccc1C(=O)O.
What is the InChIKey of 2-(2-ethoxyethylsulfanyl)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid?
The InChIKey is TXRLQCAXEHPMGN-RUZDIDTESA-N. The full InChI is InChI=1S/C27H31NO4S/c1-2-32-16-17-33-26-18-23(12-13-24(26)27(30)31)21-10-8-20(9-11-21)14-15-28-19-25(29)22-6-4-3-5-7-22/h3-13,18,25,28-29H,2,14-17,19H2,1H3,(H,30,31)/t25-/m1/s1.
What are the key properties of 2-(2-ethoxyethylsulfanyl)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid?
2-(2-ethoxyethylsulfanyl)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid has a molecular weight of 465.62 g/mol, XLogP of 5.05, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyethylsulfanyl)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid is sourced from PubChem (CID 69103201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).