2-amino-N-(4-benzylsulfanyl-3-methoxyphenyl)-3-phenylpropanamide;ethane

C27H36N2O2S — CID 156652623

IUPAC2-amino-N-(4-benzylsulfanyl-3-methoxyphenyl)-3-phenylpropanamide;ethane
SMILESCC.CC.COc1cc(NC(=O)C(N)Cc2ccccc2)ccc1SCc1ccccc1
InChIInChI=1S/C23H24N2O2S.2C2H6/c1-27-21-15-19(12-13-22(21)28-16-18-10-6-3-7-11-18)25-23(26)20(24)14-17-8-4-2-5-9-17;2*1-2/h2-13,15,20H,14,16,24H2,1H3,(H,25,26);2*1-2H3
InChIKeyOXNSQIGJGQLJDF-UHFFFAOYSA-N
MW452.66 g/mol
LogP6.55
Rot. Bonds8

About 2-amino-N-(4-benzylsulfanyl-3-methoxyphenyl)-3-phenylpropanamide;ethane

2-amino-N-(4-benzylsulfanyl-3-methoxyphenyl)-3-phenylpropanamide;ethane (PubChem CID 156652623) has the molecular formula C27H36N2O2S and a molecular weight of 452.66 g/mol. Its IUPAC name is 2-amino-N-(4-benzylsulfanyl-3-methoxyphenyl)-3-phenylpropanamide;ethane.

Molecular Properties

Compound Name2-amino-N-(4-benzylsulfanyl-3-methoxyphenyl)-3-phenylpropanamide;ethane
PubChem CID156652623
Molecular FormulaC27H36N2O2S
Molecular Weight452.66 g/mol
Exact Mass452.25
IUPAC Name2-amino-N-(4-benzylsulfanyl-3-methoxyphenyl)-3-phenylpropanamide;ethane
SMILESCC.CC.COc1cc(NC(=O)C(N)Cc2ccccc2)ccc1SCc1ccccc1
InChIInChI=1S/C23H24N2O2S.2C2H6/c1-27-21-15-19(12-13-22(21)28-16-18-10-6-3-7-11-18)25-23(26)20(24)14-17-8-4-2-5-9-17;2*1-2/h2-13,15,20H,14,16,24H2,1H3,(H,25,26);2*1-2H3
InChIKeyOXNSQIGJGQLJDF-UHFFFAOYSA-N
XLogP6.55
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.66
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-(4-benzylsulfanyl-3-hydroxyphenyl)-3-phenylpropanamide;hydrochloride
CID 174204840
2-amino-N-(3-ethoxy-4-methoxyphenyl)-3-phenylpropanamide
CID 119286174
(2S)-2-amino-N-[4-benzylsulfanyl-3-(trifluoromethyl)phenyl]-3-phenylpropanamide
CID 165122102
2-amino-N-(3,4-dimethoxyphenyl)-2-phenylacetamide
CID 24703599
2-amino-N-(3-chloro-4-methylsulfanylphenyl)-3-phenylpropanamide
CID 156652616
(2S)-N-(3-acetamidophenyl)-2-amino-3-phenylpropanamide
CID 22691247
(2S)-2-amino-N-[3-(1-methoxyethyl)phenyl]-3-phenylpropanamide
CID 119314874
2-amino-N-naphthalen-2-yl-3-phenylpropanamide
CID 577793
(2R)-2-amino-N-(4-bromo-3-methoxyphenyl)-2-phenylacetamide
CID 81425486
(2S)-2-amino-N-(2,4-dimethoxyphenyl)-3-phenylpropanamide
CID 22691240
(2S)-2-amino-N-(3-methylphenyl)-3-phenylpropanamide
CID 22691206
(2S)-2-amino-N-(3-fluorophenyl)-3-phenylpropanamide
CID 22691298

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(4-benzylsulfanyl-3-methoxyphenyl)-3-phenylpropanamide;ethane?
The IUPAC name of 2-amino-N-(4-benzylsulfanyl-3-methoxyphenyl)-3-phenylpropanamide;ethane (CID 156652623) is 2-amino-N-(4-benzylsulfanyl-3-methoxyphenyl)-3-phenylpropanamide;ethane.
What is the SMILES notation for 2-amino-N-(4-benzylsulfanyl-3-methoxyphenyl)-3-phenylpropanamide;ethane?
The canonical SMILES for 2-amino-N-(4-benzylsulfanyl-3-methoxyphenyl)-3-phenylpropanamide;ethane is CC.CC.COc1cc(NC(=O)C(N)Cc2ccccc2)ccc1SCc1ccccc1.
What is the InChIKey of 2-amino-N-(4-benzylsulfanyl-3-methoxyphenyl)-3-phenylpropanamide;ethane?
The InChIKey is OXNSQIGJGQLJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O2S.2C2H6/c1-27-21-15-19(12-13-22(21)28-16-18-10-6-3-7-11-18)25-23(26)20(24)14-17-8-4-2-5-9-17;2*1-2/h2-13,15,20H,14,16,24H2,1H3,(H,25,26);2*1-2H3.
What are the key properties of 2-amino-N-(4-benzylsulfanyl-3-methoxyphenyl)-3-phenylpropanamide;ethane?
2-amino-N-(4-benzylsulfanyl-3-methoxyphenyl)-3-phenylpropanamide;ethane has a molecular weight of 452.66 g/mol, XLogP of 6.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(4-benzylsulfanyl-3-methoxyphenyl)-3-phenylpropanamide;ethane is sourced from PubChem (CID 156652623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).