4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzoic acid;hydrochloride

C27H32ClNO3S — CID 69102853

IUPAC4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzoic acid;hydrochloride
SMILESCC(C)Sc1cc(-c2ccc(CCN[C@@H](C)[C@H](O)c3ccccc3)cc2)ccc1C(=O)O.Cl
InChIInChI=1S/C27H31NO3S.ClH/c1-18(2)32-25-17-23(13-14-24(25)27(30)31)21-11-9-20(10-12-21)15-16-28-19(3)26(29)22-7-5-4-6-8-22;/h4-14,17-19,26,28-29H,15-16H2,1-3H3,(H,30,31);1H/t19-,26-;/m0./s1
InChIKeyGSTCCHCHYQNSDN-GYUFFBBGSA-N
MW486.08 g/mol
LogP6.23
Rot. Bonds10

About 4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzoic acid;hydrochloride

4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzoic acid;hydrochloride (PubChem CID 69102853) has the molecular formula C27H32ClNO3S and a molecular weight of 486.08 g/mol. Its IUPAC name is 4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzoic acid;hydrochloride
PubChem CID69102853
Molecular FormulaC27H32ClNO3S
Molecular Weight486.08 g/mol
Exact Mass485.18
IUPAC Name4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzoic acid;hydrochloride
SMILESCC(C)Sc1cc(-c2ccc(CCN[C@@H](C)[C@H](O)c3ccccc3)cc2)ccc1C(=O)O.Cl
InChIInChI=1S/C27H31NO3S.ClH/c1-18(2)32-25-17-23(13-14-24(25)27(30)31)21-11-9-20(10-12-21)15-16-28-19(3)26(29)22-7-5-4-6-8-22;/h4-14,17-19,26,28-29H,15-16H2,1-3H3,(H,30,31);1H/t19-,26-;/m0./s1
InChIKeyGSTCCHCHYQNSDN-GYUFFBBGSA-N
XLogP6.23
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.08
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzoic acid;hydrochloride with MolForge

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Related Compounds

4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid;hydrochloride
CID 24894205
1-phenyl-2-(2-phenylethylamino)propan-1-ol
CID 14813307
4-[4-[2-[[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid
CID 69104103
(2R)-2-[4-[2-[(1-hydroxy-1-phenylpropan-2-yl)amino]ethyl]phenoxy]propanoic acid
CID 67002110
2-(3-fluoropropoxy)-4-[4-[2-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide
CID 69104477
4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethoxy]phenyl]-2-propan-2-yloxybenzoic acid;hydrochloride
CID 69104166
2-cyclohexyloxy-4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]benzoic acid;hydrochloride
CID 69104397
(1R,2S)-1-(4-methylphenyl)-2-(2-phenylethylamino)propan-1-ol
CID 95511838
N-(cyanomethylsulfonyl)-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzamide;hydrochloride
CID 67098187
4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-[methyl(propan-2-yl)amino]benzoic acid;dihydrochloride
CID 69103873
2-acetamido-4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid;hydrochloride
CID 69103241
2-(2-ethoxyethylsulfanyl)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzoic acid
CID 69103201

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzoic acid;hydrochloride?
The IUPAC name of 4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzoic acid;hydrochloride (CID 69102853) is 4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzoic acid;hydrochloride.
What is the SMILES notation for 4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzoic acid;hydrochloride?
The canonical SMILES for 4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzoic acid;hydrochloride is CC(C)Sc1cc(-c2ccc(CCN[C@@H](C)[C@H](O)c3ccccc3)cc2)ccc1C(=O)O.Cl.
What is the InChIKey of 4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzoic acid;hydrochloride?
The InChIKey is GSTCCHCHYQNSDN-GYUFFBBGSA-N. The full InChI is InChI=1S/C27H31NO3S.ClH/c1-18(2)32-25-17-23(13-14-24(25)27(30)31)21-11-9-20(10-12-21)15-16-28-19(3)26(29)22-7-5-4-6-8-22;/h4-14,17-19,26,28-29H,15-16H2,1-3H3,(H,30,31);1H/t19-,26-;/m0./s1.
What are the key properties of 4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzoic acid;hydrochloride?
4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzoic acid;hydrochloride has a molecular weight of 486.08 g/mol, XLogP of 6.23, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]ethyl]phenyl]-2-propan-2-ylsulfanylbenzoic acid;hydrochloride is sourced from PubChem (CID 69102853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).