methyl (2S)-2-(2,4-dinitroanilino)-3-methylbutanoate

C12H15N3O6 — CID 22295077

IUPACmethyl (2S)-2-(2,4-dinitroanilino)-3-methylbutanoate
SMILESCOC(=O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C12H15N3O6/c1-7(2)11(12(16)21-3)13-9-5-4-8(14(17)18)6-10(9)15(19)20/h4-7,11,13H,1-3H3/t11-/m0/s1
InChIKeyZVKSDKYSSSCFQF-NSHDSACASA-N
MW297.27 g/mol
LogP2.11
Rot. Bonds6

About methyl (2S)-2-(2,4-dinitroanilino)-3-methylbutanoate

methyl (2S)-2-(2,4-dinitroanilino)-3-methylbutanoate (PubChem CID 22295077) has the molecular formula C12H15N3O6 and a molecular weight of 297.27 g/mol. Its IUPAC name is methyl (2S)-2-(2,4-dinitroanilino)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(2,4-dinitroanilino)-3-methylbutanoate
PubChem CID22295077
Molecular FormulaC12H15N3O6
Molecular Weight297.27 g/mol
Exact Mass297.10
IUPAC Namemethyl (2S)-2-(2,4-dinitroanilino)-3-methylbutanoate
SMILESCOC(=O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C12H15N3O6/c1-7(2)11(12(16)21-3)13-9-5-4-8(14(17)18)6-10(9)15(19)20/h4-7,11,13H,1-3H3/t11-/m0/s1
InChIKeyZVKSDKYSSSCFQF-NSHDSACASA-N
XLogP2.11
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2,4-dinitroanilino)-3-methylbutanamide
CID 103801571
methyl (2S)-3-methyl-2-(2-nitroanilino)butanoate
CID 102338756
methyl 2-(5-bromo-2-nitroanilino)-3-methylbutanoate
CID 65341391
N-(3,3-dimethylbutan-2-yl)-2,4-dinitroaniline
CID 115685841
methyl 2-[2-(2,4-dinitroanilino)propanoylamino]-4-methylpentanoate
CID 610925
methyl (2S,3R)-3-hydroxy-2-(2-nitroanilino)butanoate
CID 46848691
(2,4-dinitroanilino) 2-methylpropanoate
CID 19598617
2-N-(2,4-dinitrophenyl)propane-1,2-diamine
CID 63733385
methyl (2S)-2-(2,4-dinitrophenyl)propanoate
CID 57415967
3-(2,4-dinitroanilino)-4-methylpentan-1-ol
CID 103696574
methyl (2S,3S)-2-[3-(2,4-dinitroanilino)propanoylamino]-3-methylpentanoate
CID 10452475
dimethyl 2-(2,4-dinitrophenyl)propanedioate
CID 3744583

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2,4-dinitroanilino)-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-(2,4-dinitroanilino)-3-methylbutanoate (CID 22295077) is methyl (2S)-2-(2,4-dinitroanilino)-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-(2,4-dinitroanilino)-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-(2,4-dinitroanilino)-3-methylbutanoate is COC(=O)[C@@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(C)C.
What is the InChIKey of methyl (2S)-2-(2,4-dinitroanilino)-3-methylbutanoate?
The InChIKey is ZVKSDKYSSSCFQF-NSHDSACASA-N. The full InChI is InChI=1S/C12H15N3O6/c1-7(2)11(12(16)21-3)13-9-5-4-8(14(17)18)6-10(9)15(19)20/h4-7,11,13H,1-3H3/t11-/m0/s1.
What are the key properties of methyl (2S)-2-(2,4-dinitroanilino)-3-methylbutanoate?
methyl (2S)-2-(2,4-dinitroanilino)-3-methylbutanoate has a molecular weight of 297.27 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2,4-dinitroanilino)-3-methylbutanoate is sourced from PubChem (CID 22295077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).