[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium

C20H27N2O2S+ — CID 8594713

IUPAC[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
SMILESCOc1ccc(CNC(=O)[C@@H](C)[NH+](C)Cc2ccc(SC)cc2)cc1
InChIInChI=1S/C20H26N2O2S/c1-15(22(2)14-17-7-11-19(25-4)12-8-17)20(23)21-13-16-5-9-18(24-3)10-6-16/h5-12,15H,13-14H2,1-4H3,(H,21,23)/p+1/t15-/m1/s1
InChIKeyOHBDMSQTASZABR-OAHLLOKOSA-O
MW359.52 g/mol
LogP2.14
Rot. Bonds8

About [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium

[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium (PubChem CID 8594713) has the molecular formula C20H27N2O2S+ and a molecular weight of 359.52 g/mol. Its IUPAC name is [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium.

Molecular Properties

Compound Name[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
PubChem CID8594713
Molecular FormulaC20H27N2O2S+
Molecular Weight359.52 g/mol
Exact Mass359.18
IUPAC Name[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
SMILESCOc1ccc(CNC(=O)[C@@H](C)[NH+](C)Cc2ccc(SC)cc2)cc1
InChIInChI=1S/C20H26N2O2S/c1-15(22(2)14-17-7-11-19(25-4)12-8-17)20(23)21-13-16-5-9-18(24-3)10-6-16/h5-12,15H,13-14H2,1-4H3,(H,21,23)/p+1/t15-/m1/s1
InChIKeyOHBDMSQTASZABR-OAHLLOKOSA-O
XLogP2.14
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium with MolForge

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Related Compounds

[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 8595557
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9198880
(5-bromo-2-methoxyphenyl)methyl-[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-methylazanium
CID 8810489
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 8594729
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl]-[(4-methoxyphenyl)methyl]-methylazanium
CID 8793180
(2R)-2-(4-methoxyphenyl)sulfanyl-N-[(4-methylphenyl)methyl]propanamide
CID 9063465
(2S)-2-hydroxy-N-[(4-methoxyphenyl)methyl]propanamide
CID 175748311
[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9043338
(2S)-N-[(4-methoxyphenyl)methyl]-2-phenylsulfanylpropanamide
CID 6543556
N-[(4-methoxyphenyl)methyl]-2-phenylsulfanylpropanamide
CID 2897100
(2S)-N-benzyl-2-(4-methoxyphenyl)sulfanylpropanamide
CID 8907417
(2S)-2-amino-N-[(4-methoxyphenyl)methyl]propanamide
CID 22690461

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
The IUPAC name of [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium (CID 8594713) is [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium.
What is the SMILES notation for [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
The canonical SMILES for [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium is COc1ccc(CNC(=O)[C@@H](C)[NH+](C)Cc2ccc(SC)cc2)cc1.
What is the InChIKey of [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
The InChIKey is OHBDMSQTASZABR-OAHLLOKOSA-O. The full InChI is InChI=1S/C20H26N2O2S/c1-15(22(2)14-17-7-11-19(25-4)12-8-17)20(23)21-13-16-5-9-18(24-3)10-6-16/h5-12,15H,13-14H2,1-4H3,(H,21,23)/p+1/t15-/m1/s1.
What are the key properties of [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium has a molecular weight of 359.52 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium is sourced from PubChem (CID 8594713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).