[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium

C19H25N2O2S+ — CID 9198880

IUPAC[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
SMILESCOc1cccc(NC(=O)[C@@H](C)[NH+](C)Cc2ccc(SC)cc2)c1
InChIInChI=1S/C19H24N2O2S/c1-14(19(22)20-16-6-5-7-17(12-16)23-3)21(2)13-15-8-10-18(24-4)11-9-15/h5-12,14H,13H2,1-4H3,(H,20,22)/p+1/t14-/m1/s1
InChIKeyNLXBILKMNRFYPP-CQSZACIVSA-O
MW345.49 g/mol
LogP2.46
Rot. Bonds7

About [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium

[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium (PubChem CID 9198880) has the molecular formula C19H25N2O2S+ and a molecular weight of 345.49 g/mol. Its IUPAC name is [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium.

Molecular Properties

Compound Name[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
PubChem CID9198880
Molecular FormulaC19H25N2O2S+
Molecular Weight345.49 g/mol
Exact Mass345.16
IUPAC Name[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
SMILESCOc1cccc(NC(=O)[C@@H](C)[NH+](C)Cc2ccc(SC)cc2)c1
InChIInChI=1S/C19H24N2O2S/c1-14(19(22)20-16-6-5-7-17(12-16)23-3)21(2)13-15-8-10-18(24-4)11-9-15/h5-12,14H,13H2,1-4H3,(H,20,22)/p+1/t14-/m1/s1
InChIKeyNLXBILKMNRFYPP-CQSZACIVSA-O
XLogP2.46
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium with MolForge

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Related Compounds

[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9199201
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8507735
benzyl-[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl]-methylazanium
CID 9274622
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 8588243
[2-(2,6-dimethylanilino)-2-oxoethyl]-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium
CID 9221803
1,3-benzothiazol-2-ylmethyl-[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium
CID 8802577
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl]-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium
CID 9054076
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
CID 9431823
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 8594729
[2-(3,4-dichloroanilino)-2-oxoethyl]-[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methylazanium
CID 9198071
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]-[(3-methoxyphenyl)methyl]-methylazanium
CID 8789047
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium
CID 8517202

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
The IUPAC name of [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium (CID 9198880) is [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium.
What is the SMILES notation for [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
The canonical SMILES for [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium is COc1cccc(NC(=O)[C@@H](C)[NH+](C)Cc2ccc(SC)cc2)c1.
What is the InChIKey of [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
The InChIKey is NLXBILKMNRFYPP-CQSZACIVSA-O. The full InChI is InChI=1S/C19H24N2O2S/c1-14(19(22)20-16-6-5-7-17(12-16)23-3)21(2)13-15-8-10-18(24-4)11-9-15/h5-12,14H,13H2,1-4H3,(H,20,22)/p+1/t14-/m1/s1.
What are the key properties of [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium has a molecular weight of 345.49 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium is sourced from PubChem (CID 9198880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).