[(2S)-1-(methylamino)-1-oxopropan-2-yl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium

C16H21N2OS+ — CID 8868453

IUPAC[(2S)-1-(methylamino)-1-oxopropan-2-yl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
SMILESCNC(=O)[C@H](C)[NH2+][C@H](c1ccc(C)cc1)c1cccs1
InChIInChI=1S/C16H20N2OS/c1-11-6-8-13(9-7-11)15(14-5-4-10-20-14)18-12(2)16(19)17-3/h4-10,12,15,18H,1-3H3,(H,17,19)/p+1/t12-,15+/m0/s1
InChIKeyPVZHIBVYTJRZBG-SWLSCSKDSA-O
MW289.42 g/mol
LogP1.84
Rot. Bonds5

About [(2S)-1-(methylamino)-1-oxopropan-2-yl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium

[(2S)-1-(methylamino)-1-oxopropan-2-yl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium (PubChem CID 8868453) has the molecular formula C16H21N2OS+ and a molecular weight of 289.42 g/mol. Its IUPAC name is [(2S)-1-(methylamino)-1-oxopropan-2-yl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium.

Molecular Properties

Compound Name[(2S)-1-(methylamino)-1-oxopropan-2-yl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
PubChem CID8868453
Molecular FormulaC16H21N2OS+
Molecular Weight289.42 g/mol
Exact Mass289.14
IUPAC Name[(2S)-1-(methylamino)-1-oxopropan-2-yl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
SMILESCNC(=O)[C@H](C)[NH2+][C@H](c1ccc(C)cc1)c1cccs1
InChIInChI=1S/C16H20N2OS/c1-11-6-8-13(9-7-11)15(14-5-4-10-20-14)18-12(2)16(19)17-3/h4-10,12,15,18H,1-3H3,(H,17,19)/p+1/t12-,15+/m0/s1
InChIKeyPVZHIBVYTJRZBG-SWLSCSKDSA-O
XLogP1.84
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 8867607
[(2S)-1-(methylamino)-1-oxopropan-2-yl]-[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]azanium
CID 9136328
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]azanium
CID 9052432
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9051967
[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl]azanium
CID 8869706
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 8867469
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9052405
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 9051374
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9052114
[(R)-[4-[(2R)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]azanium
CID 8996836
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9052568
[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]azanium
CID 9126343

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(methylamino)-1-oxopropan-2-yl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
The IUPAC name of [(2S)-1-(methylamino)-1-oxopropan-2-yl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium (CID 8868453) is [(2S)-1-(methylamino)-1-oxopropan-2-yl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium.
What is the SMILES notation for [(2S)-1-(methylamino)-1-oxopropan-2-yl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
The canonical SMILES for [(2S)-1-(methylamino)-1-oxopropan-2-yl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium is CNC(=O)[C@H](C)[NH2+][C@H](c1ccc(C)cc1)c1cccs1.
What is the InChIKey of [(2S)-1-(methylamino)-1-oxopropan-2-yl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
The InChIKey is PVZHIBVYTJRZBG-SWLSCSKDSA-O. The full InChI is InChI=1S/C16H20N2OS/c1-11-6-8-13(9-7-11)15(14-5-4-10-20-14)18-12(2)16(19)17-3/h4-10,12,15,18H,1-3H3,(H,17,19)/p+1/t12-,15+/m0/s1.
What are the key properties of [(2S)-1-(methylamino)-1-oxopropan-2-yl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
[(2S)-1-(methylamino)-1-oxopropan-2-yl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium has a molecular weight of 289.42 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(methylamino)-1-oxopropan-2-yl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium is sourced from PubChem (CID 8868453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).