(2S)-N-tert-butyl-2-(2,6-dinitroanilino)-3-methylsulfanylpropanamide

C14H20N4O5S — CID 118500606

IUPAC(2S)-N-tert-butyl-2-(2,6-dinitroanilino)-3-methylsulfanylpropanamide
SMILESCSC[C@@H](Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-])C(=O)NC(C)(C)C
InChIInChI=1S/C14H20N4O5S/c1-14(2,3)16-13(19)9(8-24-4)15-12-10(17(20)21)6-5-7-11(12)18(22)23/h5-7,9,15H,8H2,1-4H3,(H,16,19)/t9-/m1/s1
InChIKeyFGWMGELVURBRCC-SECBINFHSA-N
MW356.40 g/mol
LogP2.56
Rot. Bonds7

About (2S)-N-tert-butyl-2-(2,6-dinitroanilino)-3-methylsulfanylpropanamide

(2S)-N-tert-butyl-2-(2,6-dinitroanilino)-3-methylsulfanylpropanamide (PubChem CID 118500606) has the molecular formula C14H20N4O5S and a molecular weight of 356.40 g/mol. Its IUPAC name is (2S)-N-tert-butyl-2-(2,6-dinitroanilino)-3-methylsulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-tert-butyl-2-(2,6-dinitroanilino)-3-methylsulfanylpropanamide
PubChem CID118500606
Molecular FormulaC14H20N4O5S
Molecular Weight356.40 g/mol
Exact Mass356.12
IUPAC Name(2S)-N-tert-butyl-2-(2,6-dinitroanilino)-3-methylsulfanylpropanamide
SMILESCSC[C@@H](Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-])C(=O)NC(C)(C)C
InChIInChI=1S/C14H20N4O5S/c1-14(2,3)16-13(19)9(8-24-4)15-12-10(17(20)21)6-5-7-11(12)18(22)23/h5-7,9,15H,8H2,1-4H3,(H,16,19)/t9-/m1/s1
InChIKeyFGWMGELVURBRCC-SECBINFHSA-N
XLogP2.56
TPSA127.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.56
H-Bond Donors ≤ 52
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

(2S)-N-tert-butyl-2,6-bis(2,6-dinitroanilino)hexanamide;bis((2R)-N-tert-butyl-2-(2,6-dinitroanilino)-3-(2,6-dinitrophenyl)sulfanylpropanamide);(2S)-N-tert-butyl-2-(2,6-dinitroanilino)-6-(methylamino)hexanamide
CID 159499111
2-(2,6-dinitroanilino)-3-(2,6-dinitrophenyl)sulfanyl-N-(3-methylbutyl)propanamide
CID 88957986
2-(2,6-dinitroanilino)propanoic acid
CID 89114421
2-(1-methylsulfanylpropan-2-ylamino)-3-nitrobenzoic acid
CID 113472830
1-(tert-butylamino)-3-(2-nitrophenyl)sulfanylpropan-2-ol
CID 115476311
3-cyclopropyl-2-(2-methyl-6-nitroanilino)propanoic acid
CID 112735028
[(2S)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 2-methyl-6-nitrobenzoate
CID 97310488
2-(ethylamino)-N-methyl-N-(2-methylsulfanylethyl)-3-nitrobenzamide
CID 115987227
2-methyl-N-(2-methyl-3-methylsulfanylpropyl)-3-nitroaniline
CID 63967034
N-(2-methyl-3-methylsulfanylpropyl)-2-nitroaniline
CID 63967008
3-(tert-butylamino)-N-(2-fluoro-6-nitrophenyl)propanamide
CID 81311088
2-(2-chloro-6-nitroanilino)-N-propylpropanamide
CID 62085502

Frequently Asked Questions

What is the IUPAC name of (2S)-N-tert-butyl-2-(2,6-dinitroanilino)-3-methylsulfanylpropanamide?
The IUPAC name of (2S)-N-tert-butyl-2-(2,6-dinitroanilino)-3-methylsulfanylpropanamide (CID 118500606) is (2S)-N-tert-butyl-2-(2,6-dinitroanilino)-3-methylsulfanylpropanamide.
What is the SMILES notation for (2S)-N-tert-butyl-2-(2,6-dinitroanilino)-3-methylsulfanylpropanamide?
The canonical SMILES for (2S)-N-tert-butyl-2-(2,6-dinitroanilino)-3-methylsulfanylpropanamide is CSC[C@@H](Nc1c([N+](=O)[O-])cccc1[N+](=O)[O-])C(=O)NC(C)(C)C.
What is the InChIKey of (2S)-N-tert-butyl-2-(2,6-dinitroanilino)-3-methylsulfanylpropanamide?
The InChIKey is FGWMGELVURBRCC-SECBINFHSA-N. The full InChI is InChI=1S/C14H20N4O5S/c1-14(2,3)16-13(19)9(8-24-4)15-12-10(17(20)21)6-5-7-11(12)18(22)23/h5-7,9,15H,8H2,1-4H3,(H,16,19)/t9-/m1/s1.
What are the key properties of (2S)-N-tert-butyl-2-(2,6-dinitroanilino)-3-methylsulfanylpropanamide?
(2S)-N-tert-butyl-2-(2,6-dinitroanilino)-3-methylsulfanylpropanamide has a molecular weight of 356.40 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-tert-butyl-2-(2,6-dinitroanilino)-3-methylsulfanylpropanamide is sourced from PubChem (CID 118500606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).