methyl (2S)-4-methylsulfanyl-2-(4-nitroanilino)butanoate

C12H16N2O4S — CID 58586671

IUPACmethyl (2S)-4-methylsulfanyl-2-(4-nitroanilino)butanoate
SMILESCOC(=O)[C@H](CCSC)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H16N2O4S/c1-18-12(15)11(7-8-19-2)13-9-3-5-10(6-4-9)14(16)17/h3-6,11,13H,7-8H2,1-2H3/t11-/m0/s1
InChIKeyVMIAIBHFJDSSRB-NSHDSACASA-N
MW284.34 g/mol
LogP2.30
Rot. Bonds7

About methyl (2S)-4-methylsulfanyl-2-(4-nitroanilino)butanoate

methyl (2S)-4-methylsulfanyl-2-(4-nitroanilino)butanoate (PubChem CID 58586671) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is methyl (2S)-4-methylsulfanyl-2-(4-nitroanilino)butanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methylsulfanyl-2-(4-nitroanilino)butanoate
PubChem CID58586671
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Namemethyl (2S)-4-methylsulfanyl-2-(4-nitroanilino)butanoate
SMILESCOC(=O)[C@H](CCSC)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H16N2O4S/c1-18-12(15)11(7-8-19-2)13-9-3-5-10(6-4-9)14(16)17/h3-6,11,13H,7-8H2,1-2H3/t11-/m0/s1
InChIKeyVMIAIBHFJDSSRB-NSHDSACASA-N
XLogP2.30
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

methyl 3-hydroxy-2-(4-nitroanilino)propanoate
CID 62004923
methyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 2213237
dimethyl 2-(4-nitroanilino)propanedioate
CID 71335725
methyl 4-methylsulfanyl-2-[3-[(4-nitrobenzoyl)amino]propanoylamino]butanoate
CID 51065010
[(2S)-4-methylsulfanyl-1-(4-nitroanilino)-1-oxobutan-2-yl]azanium
CID 7408196
(4-nitrophenyl) (2S)-4-methylsulfanyl-2-[[3-[[(2S)-4-methylsulfanyl-1-(4-nitrophenoxy)-1-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]butanoate
CID 21122114
methyl (2S)-2-(4-methyl-2,6-dinitroanilino)-4-methylsulfanylbutanoate
CID 7060364
N-[(2S)-1-(methylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-nitrobenzamide
CID 71396972
4-methylsulfanyl-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 15564658
4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-3,5-dinitrobenzoic acid
CID 2834845
methyl 4-methylsulfanyl-2-[(3-nitro-5-phenylbenzoyl)amino]butanoate
CID 22986155
ethyl (2S)-2-(4-methylanilino)-4-methylsulfanylbutanoate
CID 67365394

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methylsulfanyl-2-(4-nitroanilino)butanoate?
The IUPAC name of methyl (2S)-4-methylsulfanyl-2-(4-nitroanilino)butanoate (CID 58586671) is methyl (2S)-4-methylsulfanyl-2-(4-nitroanilino)butanoate.
What is the SMILES notation for methyl (2S)-4-methylsulfanyl-2-(4-nitroanilino)butanoate?
The canonical SMILES for methyl (2S)-4-methylsulfanyl-2-(4-nitroanilino)butanoate is COC(=O)[C@H](CCSC)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl (2S)-4-methylsulfanyl-2-(4-nitroanilino)butanoate?
The InChIKey is VMIAIBHFJDSSRB-NSHDSACASA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-18-12(15)11(7-8-19-2)13-9-3-5-10(6-4-9)14(16)17/h3-6,11,13H,7-8H2,1-2H3/t11-/m0/s1.
What are the key properties of methyl (2S)-4-methylsulfanyl-2-(4-nitroanilino)butanoate?
methyl (2S)-4-methylsulfanyl-2-(4-nitroanilino)butanoate has a molecular weight of 284.34 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methylsulfanyl-2-(4-nitroanilino)butanoate is sourced from PubChem (CID 58586671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).