4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-3,5-dinitrobenzoic acid

C13H15N3O8S — CID 2834845

IUPAC4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-3,5-dinitrobenzoic acid
SMILESCOC(=O)C(CCSC)Nc1c([N+](=O)[O-])cc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O8S/c1-24-13(19)8(3-4-25-2)14-11-9(15(20)21)5-7(12(17)18)6-10(11)16(22)23/h5-6,8,14H,3-4H2,1-2H3,(H,17,18)
InChIKeyINCFGGQHLCJJMN-UHFFFAOYSA-N
MW373.34 g/mol
LogP1.91
Rot. Bonds9

About 4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-3,5-dinitrobenzoic acid

4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-3,5-dinitrobenzoic acid (PubChem CID 2834845) has the molecular formula C13H15N3O8S and a molecular weight of 373.34 g/mol. Its IUPAC name is 4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-3,5-dinitrobenzoic acid.

Molecular Properties

Compound Name4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-3,5-dinitrobenzoic acid
PubChem CID2834845
Molecular FormulaC13H15N3O8S
Molecular Weight373.34 g/mol
Exact Mass373.06
IUPAC Name4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-3,5-dinitrobenzoic acid
SMILESCOC(=O)C(CCSC)Nc1c([N+](=O)[O-])cc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O8S/c1-24-13(19)8(3-4-25-2)14-11-9(15(20)21)5-7(12(17)18)6-10(11)16(22)23/h5-6,8,14H,3-4H2,1-2H3,(H,17,18)
InChIKeyINCFGGQHLCJJMN-UHFFFAOYSA-N
XLogP1.91
TPSA161.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.34
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-3,5-dinitrobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-(4-methyl-2,6-dinitroanilino)-4-methylsulfanylbutanoate
CID 7060364
methyl (2S)-4-methylsulfanyl-2-(4-nitroanilino)butanoate
CID 58586671
methyl (2S)-2-[[4-(methylamino)-3-nitrobenzoyl]amino]-4-methylsulfanylbutanoate
CID 9432010
methyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 2213237
4-[[(2S)-butan-2-yl]amino]-3,5-dinitrobenzoic acid
CID 7103891
methyl 4-methylsulfanyl-2-[(3-nitro-5-phenylbenzoyl)amino]butanoate
CID 22986155
4-(methylamino)-3,5-dinitrobenzoic acid
CID 3533426
(2S)-2-[(4-fluoro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61152135
(2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 7062973
methyl 4-methylsulfanyl-2-[3-[(4-nitrobenzoyl)amino]propanoylamino]butanoate
CID 51065010
methyl 2-(methylamino)-4-methylsulfanylbutanoate
CID 23436119
4-[[1-(4-methoxyanilino)-1-oxopropan-2-yl]amino]-3,5-dinitrobenzoic acid
CID 10597335

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-3,5-dinitrobenzoic acid?
The IUPAC name of 4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-3,5-dinitrobenzoic acid (CID 2834845) is 4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-3,5-dinitrobenzoic acid.
What is the SMILES notation for 4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-3,5-dinitrobenzoic acid?
The canonical SMILES for 4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-3,5-dinitrobenzoic acid is COC(=O)C(CCSC)Nc1c([N+](=O)[O-])cc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-3,5-dinitrobenzoic acid?
The InChIKey is INCFGGQHLCJJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O8S/c1-24-13(19)8(3-4-25-2)14-11-9(15(20)21)5-7(12(17)18)6-10(11)16(22)23/h5-6,8,14H,3-4H2,1-2H3,(H,17,18).
What are the key properties of 4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-3,5-dinitrobenzoic acid?
4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-3,5-dinitrobenzoic acid has a molecular weight of 373.34 g/mol, XLogP of 1.91, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]-3,5-dinitrobenzoic acid is sourced from PubChem (CID 2834845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).