[(2S)-4-methylsulfanyl-1-(4-nitroanilino)-1-oxobutan-2-yl]azanium

C11H16N3O3S+ — CID 7408196

IUPAC[(2S)-4-methylsulfanyl-1-(4-nitroanilino)-1-oxobutan-2-yl]azanium
SMILESCSCC[C@H]([NH3+])C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H15N3O3S/c1-18-7-6-10(12)11(15)13-8-2-4-9(5-3-8)14(16)17/h2-5,10H,6-7,12H2,1H3,(H,13,15)/p+1/t10-/m0/s1
InChIKeyPLBWRAWSHVJPTL-JTQLQIEISA-O
MW270.33 g/mol
LogP0.90
Rot. Bonds6

About [(2S)-4-methylsulfanyl-1-(4-nitroanilino)-1-oxobutan-2-yl]azanium

[(2S)-4-methylsulfanyl-1-(4-nitroanilino)-1-oxobutan-2-yl]azanium (PubChem CID 7408196) has the molecular formula C11H16N3O3S+ and a molecular weight of 270.33 g/mol. Its IUPAC name is [(2S)-4-methylsulfanyl-1-(4-nitroanilino)-1-oxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S)-4-methylsulfanyl-1-(4-nitroanilino)-1-oxobutan-2-yl]azanium
PubChem CID7408196
Molecular FormulaC11H16N3O3S+
Molecular Weight270.33 g/mol
Exact Mass270.09
IUPAC Name[(2S)-4-methylsulfanyl-1-(4-nitroanilino)-1-oxobutan-2-yl]azanium
SMILESCSCC[C@H]([NH3+])C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H15N3O3S/c1-18-7-6-10(12)11(15)13-8-2-4-9(5-3-8)14(16)17/h2-5,10H,6-7,12H2,1H3,(H,13,15)/p+1/t10-/m0/s1
InChIKeyPLBWRAWSHVJPTL-JTQLQIEISA-O
XLogP0.90
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-N-(4-nitrophenyl)butanamide
CID 2931276
methyl (2S)-4-methylsulfanyl-2-(4-nitroanilino)butanoate
CID 58586671
[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]azanium
CID 7408125
N-[(2S)-1-(methylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 71396972
2-(4-nitrophenoxy)-N-(4-nitrophenyl)propanamide
CID 4951253
(2S)-2-azaniumyl-4-(4-nitroanilino)-4-oxobutanoate
CID 7408380
(2R)-2-amino-4-methyl-N-(4-nitrophenyl)pentanamide
CID 7269396
ethyl (2R)-4-methylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]butanoate
CID 139801356
(4-nitrophenyl) (2S)-4-methylsulfanyl-2-[[3-[[(2S)-4-methylsulfanyl-1-(4-nitrophenoxy)-1-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]butanoate
CID 21122114
N-[(2R)-1-(4-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 8760087
(2R)-2-amino-3,3-dimethyl-N-(4-nitrophenyl)butanamide
CID 103928418
propan-2-yl (2S)-4-methylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]butanoate
CID 139801361

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-methylsulfanyl-1-(4-nitroanilino)-1-oxobutan-2-yl]azanium?
The IUPAC name of [(2S)-4-methylsulfanyl-1-(4-nitroanilino)-1-oxobutan-2-yl]azanium (CID 7408196) is [(2S)-4-methylsulfanyl-1-(4-nitroanilino)-1-oxobutan-2-yl]azanium.
What is the SMILES notation for [(2S)-4-methylsulfanyl-1-(4-nitroanilino)-1-oxobutan-2-yl]azanium?
The canonical SMILES for [(2S)-4-methylsulfanyl-1-(4-nitroanilino)-1-oxobutan-2-yl]azanium is CSCC[C@H]([NH3+])C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(2S)-4-methylsulfanyl-1-(4-nitroanilino)-1-oxobutan-2-yl]azanium?
The InChIKey is PLBWRAWSHVJPTL-JTQLQIEISA-O. The full InChI is InChI=1S/C11H15N3O3S/c1-18-7-6-10(12)11(15)13-8-2-4-9(5-3-8)14(16)17/h2-5,10H,6-7,12H2,1H3,(H,13,15)/p+1/t10-/m0/s1.
What are the key properties of [(2S)-4-methylsulfanyl-1-(4-nitroanilino)-1-oxobutan-2-yl]azanium?
[(2S)-4-methylsulfanyl-1-(4-nitroanilino)-1-oxobutan-2-yl]azanium has a molecular weight of 270.33 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-methylsulfanyl-1-(4-nitroanilino)-1-oxobutan-2-yl]azanium is sourced from PubChem (CID 7408196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).