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

C21H29N3O6S — CID 55324112

IUPAC[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
SMILESCSCCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)OCC(=O)NC1CCCCC1C
InChIInChI=1S/C21H29N3O6S/c1-14-6-3-4-9-17(14)22-19(25)13-30-21(27)18(10-11-31-2)23-20(26)15-7-5-8-16(12-15)24(28)29/h5,7-8,12,14,17-18H,3-4,6,9-11,13H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyGTDUXTMAMOQNGE-UHFFFAOYSA-N
MW451.55 g/mol
LogP2.68
Rot. Bonds10

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

[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate (PubChem CID 55324112) has the molecular formula C21H29N3O6S and a molecular weight of 451.55 g/mol. Its IUPAC name is [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate.

Molecular Properties

Compound Name[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
PubChem CID55324112
Molecular FormulaC21H29N3O6S
Molecular Weight451.55 g/mol
Exact Mass451.18
IUPAC Name[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
SMILESCSCCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)OCC(=O)NC1CCCCC1C
InChIInChI=1S/C21H29N3O6S/c1-14-6-3-4-9-17(14)22-19(25)13-30-21(27)18(10-11-31-2)23-20(26)15-7-5-8-16(12-15)24(28)29/h5,7-8,12,14,17-18H,3-4,6,9-11,13H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyGTDUXTMAMOQNGE-UHFFFAOYSA-N
XLogP2.68
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 52.68
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

[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 55324009
[2-(2-methoxyanilino)-2-oxoethyl] 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 55323985
(2-morpholin-4-yl-2-oxoethyl) 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 55324212
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 55324060
N-[1-(2-methylpiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 112793006
(2R)-4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 7063439
[2-[[(1S,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-nitrobenzoate
CID 7775213
[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 55400254
N-(2-methylcyclohexyl)-2-(3-nitrophenoxy)acetamide
CID 18077039
N-[1-(4-aminopiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide;hydrochloride
CID 119373277
N-[4-methylsulfanyl-1-oxo-1-(pyrrolidin-2-ylmethylamino)butan-2-yl]-3-nitrobenzamide
CID 119510334
N-[4-methylsulfanyl-1-oxo-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]butan-2-yl]-3-nitrobenzamide
CID 55340269

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate?
The IUPAC name of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate (CID 55324112) is [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate.
What is the SMILES notation for [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate?
The canonical SMILES for [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate is CSCCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)OCC(=O)NC1CCCCC1C.
What is the InChIKey of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate?
The InChIKey is GTDUXTMAMOQNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O6S/c1-14-6-3-4-9-17(14)22-19(25)13-30-21(27)18(10-11-31-2)23-20(26)15-7-5-8-16(12-15)24(28)29/h5,7-8,12,14,17-18H,3-4,6,9-11,13H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate?
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate has a molecular weight of 451.55 g/mol, XLogP of 2.68, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate is sourced from PubChem (CID 55324112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).