methyl (2S)-2-(4-methyl-2,6-dinitroanilino)-4-methylsulfanylbutanoate

C13H17N3O6S — CID 7060364

IUPACmethyl (2S)-2-(4-methyl-2,6-dinitroanilino)-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)Nc1c([N+](=O)[O-])cc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O6S/c1-8-6-10(15(18)19)12(11(7-8)16(20)21)14-9(4-5-23-3)13(17)22-2/h6-7,9,14H,4-5H2,1-3H3/t9-/m0/s1
InChIKeyNGBNHLXIZOMLKU-VIFPVBQESA-N
MW343.36 g/mol
LogP2.52
Rot. Bonds8

About methyl (2S)-2-(4-methyl-2,6-dinitroanilino)-4-methylsulfanylbutanoate

methyl (2S)-2-(4-methyl-2,6-dinitroanilino)-4-methylsulfanylbutanoate (PubChem CID 7060364) has the molecular formula C13H17N3O6S and a molecular weight of 343.36 g/mol. Its IUPAC name is methyl (2S)-2-(4-methyl-2,6-dinitroanilino)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(4-methyl-2,6-dinitroanilino)-4-methylsulfanylbutanoate
PubChem CID7060364
Molecular FormulaC13H17N3O6S
Molecular Weight343.36 g/mol
Exact Mass343.08
IUPAC Namemethyl (2S)-2-(4-methyl-2,6-dinitroanilino)-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)Nc1c([N+](=O)[O-])cc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O6S/c1-8-6-10(15(18)19)12(11(7-8)16(20)21)14-9(4-5-23-3)13(17)22-2/h6-7,9,14H,4-5H2,1-3H3/t9-/m0/s1
InChIKeyNGBNHLXIZOMLKU-VIFPVBQESA-N
XLogP2.52
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-3,5-dinitrobenzoic acid
CID 2834845
methyl (2S)-4-methylsulfanyl-2-(4-nitroanilino)butanoate
CID 58586671
2-(4-methyl-2,6-dinitroanilino)butanamide
CID 57083279
2-(4-methyl-2,6-dinitroanilino)pentanethioamide
CID 57104700
methyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 2213237
methyl (2S)-2-[[4-(methylamino)-3-nitrobenzoyl]amino]-4-methylsulfanylbutanoate
CID 9432010
methyl 2-[(3,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 132936160
methyl 2-(methylamino)-4-methylsulfanylbutanoate
CID 23436119
methyl 4-methylsulfanyl-2-(propanoylamino)butanoate
CID 21476824
methyl 4-methylsulfanyl-2-[(3-nitro-5-phenylbenzoyl)amino]butanoate
CID 22986155
methyl 4-methylsulfanyl-2-[3-[(4-nitrobenzoyl)amino]propanoylamino]butanoate
CID 51065010
ethane;N-methyl-2-(4-methyl-2,6-dinitroanilino)propanamide
CID 165340031

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(4-methyl-2,6-dinitroanilino)-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-(4-methyl-2,6-dinitroanilino)-4-methylsulfanylbutanoate (CID 7060364) is methyl (2S)-2-(4-methyl-2,6-dinitroanilino)-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-(4-methyl-2,6-dinitroanilino)-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-(4-methyl-2,6-dinitroanilino)-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)Nc1c([N+](=O)[O-])cc(C)cc1[N+](=O)[O-].
What is the InChIKey of methyl (2S)-2-(4-methyl-2,6-dinitroanilino)-4-methylsulfanylbutanoate?
The InChIKey is NGBNHLXIZOMLKU-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17N3O6S/c1-8-6-10(15(18)19)12(11(7-8)16(20)21)14-9(4-5-23-3)13(17)22-2/h6-7,9,14H,4-5H2,1-3H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2-(4-methyl-2,6-dinitroanilino)-4-methylsulfanylbutanoate?
methyl (2S)-2-(4-methyl-2,6-dinitroanilino)-4-methylsulfanylbutanoate has a molecular weight of 343.36 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(4-methyl-2,6-dinitroanilino)-4-methylsulfanylbutanoate is sourced from PubChem (CID 7060364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).