[2-(2-methoxyanilino)-2-oxoethyl] 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate

C21H23N3O7S — CID 55323985

IUPAC[2-(2-methoxyanilino)-2-oxoethyl] 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
SMILESCOc1ccccc1NC(=O)COC(=O)C(CCSC)NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H23N3O7S/c1-30-18-9-4-3-8-16(18)22-19(25)13-31-21(27)17(10-11-32-2)23-20(26)14-6-5-7-15(12-14)24(28)29/h3-9,12,17H,10-11,13H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyLQSWBAZLAMVBAO-UHFFFAOYSA-N
MW461.50 g/mol
LogP2.64
Rot. Bonds11

About [2-(2-methoxyanilino)-2-oxoethyl] 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate

[2-(2-methoxyanilino)-2-oxoethyl] 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate (PubChem CID 55323985) has the molecular formula C21H23N3O7S and a molecular weight of 461.50 g/mol. Its IUPAC name is [2-(2-methoxyanilino)-2-oxoethyl] 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate.

Molecular Properties

Compound Name[2-(2-methoxyanilino)-2-oxoethyl] 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
PubChem CID55323985
Molecular FormulaC21H23N3O7S
Molecular Weight461.50 g/mol
Exact Mass461.13
IUPAC Name[2-(2-methoxyanilino)-2-oxoethyl] 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
SMILESCOc1ccccc1NC(=O)COC(=O)C(CCSC)NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H23N3O7S/c1-30-18-9-4-3-8-16(18)22-19(25)13-31-21(27)17(10-11-32-2)23-20(26)14-6-5-7-15(12-14)24(28)29/h3-9,12,17H,10-11,13H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyLQSWBAZLAMVBAO-UHFFFAOYSA-N
XLogP2.64
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 52.64
H-Bond Donors ≤ 52
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

[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 55324009
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 55324060
(2-methoxy-5-methylphenyl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 55384458
(5-bromo-2-methoxyphenyl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 55391129
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 55324112
(2R)-4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 7063439
(2-morpholin-4-yl-2-oxoethyl) 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 55324212
[2-(2-cyanoanilino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 7191240
[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 55400254
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 7571856
methyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 2213237
[2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 2098198

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyanilino)-2-oxoethyl] 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate?
The IUPAC name of [2-(2-methoxyanilino)-2-oxoethyl] 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate (CID 55323985) is [2-(2-methoxyanilino)-2-oxoethyl] 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate.
What is the SMILES notation for [2-(2-methoxyanilino)-2-oxoethyl] 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate?
The canonical SMILES for [2-(2-methoxyanilino)-2-oxoethyl] 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate is COc1ccccc1NC(=O)COC(=O)C(CCSC)NC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(2-methoxyanilino)-2-oxoethyl] 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate?
The InChIKey is LQSWBAZLAMVBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O7S/c1-30-18-9-4-3-8-16(18)22-19(25)13-31-21(27)17(10-11-32-2)23-20(26)14-6-5-7-15(12-14)24(28)29/h3-9,12,17H,10-11,13H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of [2-(2-methoxyanilino)-2-oxoethyl] 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate?
[2-(2-methoxyanilino)-2-oxoethyl] 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate has a molecular weight of 461.50 g/mol, XLogP of 2.64, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyanilino)-2-oxoethyl] 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate is sourced from PubChem (CID 55323985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).