(2-methoxy-5-methylphenyl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate

C21H24N2O6S — CID 55384458

IUPAC(2-methoxy-5-methylphenyl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
SMILESCOc1ccc(C)cc1COC(=O)C(CCSC)NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H24N2O6S/c1-14-7-8-19(28-2)16(11-14)13-29-21(25)18(9-10-30-3)22-20(24)15-5-4-6-17(12-15)23(26)27/h4-8,11-12,18H,9-10,13H2,1-3H3,(H,22,24)
InChIKeyTZTSFYMIQCCRED-UHFFFAOYSA-N
MW432.50 g/mol
LogP3.51
Rot. Bonds10

About (2-methoxy-5-methylphenyl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate

(2-methoxy-5-methylphenyl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate (PubChem CID 55384458) has the molecular formula C21H24N2O6S and a molecular weight of 432.50 g/mol. Its IUPAC name is (2-methoxy-5-methylphenyl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate.

Molecular Properties

Compound Name(2-methoxy-5-methylphenyl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
PubChem CID55384458
Molecular FormulaC21H24N2O6S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC Name(2-methoxy-5-methylphenyl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
SMILESCOc1ccc(C)cc1COC(=O)C(CCSC)NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H24N2O6S/c1-14-7-8-19(28-2)16(11-14)13-29-21(25)18(9-10-30-3)22-20(24)15-5-4-6-17(12-15)23(26)27/h4-8,11-12,18H,9-10,13H2,1-3H3,(H,22,24)
InChIKeyTZTSFYMIQCCRED-UHFFFAOYSA-N
XLogP3.51
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 53.51
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

(5-bromo-2-methoxyphenyl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 55391129
[2-(2-methoxyanilino)-2-oxoethyl] 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 55323985
(2R)-4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 7063439
N-[(2R)-1-(4-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 8760087
[(1S)-1-(3-nitrophenyl)ethyl] (2S)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 8939511
(3-fluoro-4-methoxyphenyl)methyl (2R)-2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982860
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 55324009
(3-chloro-1-benzothiophen-2-yl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 43035847
methyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 2213237
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 55494271
(2-morpholin-4-yl-2-oxoethyl) 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 55324212
N-[4-[(2-methoxy-5-methylphenyl)methoxy]phenyl]-3-nitrobenzamide
CID 9370616

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-5-methylphenyl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate?
The IUPAC name of (2-methoxy-5-methylphenyl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate (CID 55384458) is (2-methoxy-5-methylphenyl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate.
What is the SMILES notation for (2-methoxy-5-methylphenyl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate?
The canonical SMILES for (2-methoxy-5-methylphenyl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate is COc1ccc(C)cc1COC(=O)C(CCSC)NC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2-methoxy-5-methylphenyl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate?
The InChIKey is TZTSFYMIQCCRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6S/c1-14-7-8-19(28-2)16(11-14)13-29-21(25)18(9-10-30-3)22-20(24)15-5-4-6-17(12-15)23(26)27/h4-8,11-12,18H,9-10,13H2,1-3H3,(H,22,24).
What are the key properties of (2-methoxy-5-methylphenyl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate?
(2-methoxy-5-methylphenyl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate has a molecular weight of 432.50 g/mol, XLogP of 3.51, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-5-methylphenyl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate is sourced from PubChem (CID 55384458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).