2-amino-N-(4-benzylsulfanyl-3-hydroxyphenyl)-3-phenylpropanamide;hydrochloride

C22H23ClN2O2S — CID 174204840

IUPAC2-amino-N-(4-benzylsulfanyl-3-hydroxyphenyl)-3-phenylpropanamide;hydrochloride
SMILESCl.NC(Cc1ccccc1)C(=O)Nc1ccc(SCc2ccccc2)c(O)c1
InChIInChI=1S/C22H22N2O2S.ClH/c23-19(13-16-7-3-1-4-8-16)22(26)24-18-11-12-21(20(25)14-18)27-15-17-9-5-2-6-10-17;/h1-12,14,19,25H,13,15,23H2,(H,24,26);1H
InChIKeyXBEFYGHZDHHAQY-UHFFFAOYSA-N
MW414.96 g/mol
LogP4.61
Rot. Bonds7

About 2-amino-N-(4-benzylsulfanyl-3-hydroxyphenyl)-3-phenylpropanamide;hydrochloride

2-amino-N-(4-benzylsulfanyl-3-hydroxyphenyl)-3-phenylpropanamide;hydrochloride (PubChem CID 174204840) has the molecular formula C22H23ClN2O2S and a molecular weight of 414.96 g/mol. Its IUPAC name is 2-amino-N-(4-benzylsulfanyl-3-hydroxyphenyl)-3-phenylpropanamide;hydrochloride.

Molecular Properties

Compound Name2-amino-N-(4-benzylsulfanyl-3-hydroxyphenyl)-3-phenylpropanamide;hydrochloride
PubChem CID174204840
Molecular FormulaC22H23ClN2O2S
Molecular Weight414.96 g/mol
Exact Mass414.12
IUPAC Name2-amino-N-(4-benzylsulfanyl-3-hydroxyphenyl)-3-phenylpropanamide;hydrochloride
SMILESCl.NC(Cc1ccccc1)C(=O)Nc1ccc(SCc2ccccc2)c(O)c1
InChIInChI=1S/C22H22N2O2S.ClH/c23-19(13-16-7-3-1-4-8-16)22(26)24-18-11-12-21(20(25)14-18)27-15-17-9-5-2-6-10-17;/h1-12,14,19,25H,13,15,23H2,(H,24,26);1H
InChIKeyXBEFYGHZDHHAQY-UHFFFAOYSA-N
XLogP4.61
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.96
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[4-benzylsulfanyl-3-(trifluoromethyl)phenyl]-3-phenylpropanamide
CID 165122102
2-amino-N-(4-benzylsulfanyl-3-methoxyphenyl)-3-phenylpropanamide;ethane
CID 156652623
2-amino-N-naphthalen-2-yl-3-phenylpropanamide
CID 577793
2-amino-N-(3-chloro-4-methylsulfanylphenyl)-3-phenylpropanamide
CID 156652616
(2S)-2-amino-N-(3-fluorophenyl)-3-phenylpropanamide
CID 22691298
(2S)-N-(3-acetamidophenyl)-2-amino-3-phenylpropanamide
CID 22691247
4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoic acid;hydrochloride
CID 175395798
(2S)-N-(4-acetylphenyl)-2-amino-3-phenylpropanamide;hydrochloride
CID 14837118
cesium;tert-butyl N-[1-(4-benzylsulfanyl-3-hydroxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate;carbanide
CID 165122230
(2R)-2-amino-N-(4-iodophenyl)-3-phenylpropanamide
CID 28976654
4-[(2-amino-3-phenylpropanoyl)amino]benzoic acid
CID 22161473
(2S)-2-amino-N-(1H-indol-5-yl)-3-phenylpropanamide
CID 61250453

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(4-benzylsulfanyl-3-hydroxyphenyl)-3-phenylpropanamide;hydrochloride?
The IUPAC name of 2-amino-N-(4-benzylsulfanyl-3-hydroxyphenyl)-3-phenylpropanamide;hydrochloride (CID 174204840) is 2-amino-N-(4-benzylsulfanyl-3-hydroxyphenyl)-3-phenylpropanamide;hydrochloride.
What is the SMILES notation for 2-amino-N-(4-benzylsulfanyl-3-hydroxyphenyl)-3-phenylpropanamide;hydrochloride?
The canonical SMILES for 2-amino-N-(4-benzylsulfanyl-3-hydroxyphenyl)-3-phenylpropanamide;hydrochloride is Cl.NC(Cc1ccccc1)C(=O)Nc1ccc(SCc2ccccc2)c(O)c1.
What is the InChIKey of 2-amino-N-(4-benzylsulfanyl-3-hydroxyphenyl)-3-phenylpropanamide;hydrochloride?
The InChIKey is XBEFYGHZDHHAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2S.ClH/c23-19(13-16-7-3-1-4-8-16)22(26)24-18-11-12-21(20(25)14-18)27-15-17-9-5-2-6-10-17;/h1-12,14,19,25H,13,15,23H2,(H,24,26);1H.
What are the key properties of 2-amino-N-(4-benzylsulfanyl-3-hydroxyphenyl)-3-phenylpropanamide;hydrochloride?
2-amino-N-(4-benzylsulfanyl-3-hydroxyphenyl)-3-phenylpropanamide;hydrochloride has a molecular weight of 414.96 g/mol, XLogP of 4.61, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(4-benzylsulfanyl-3-hydroxyphenyl)-3-phenylpropanamide;hydrochloride is sourced from PubChem (CID 174204840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).