(5-bromo-2-methoxyphenyl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate

C20H21BrN2O6S — CID 55391129

IUPAC(5-bromo-2-methoxyphenyl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
SMILESCOc1ccc(Br)cc1COC(=O)C(CCSC)NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H21BrN2O6S/c1-28-18-7-6-15(21)10-14(18)12-29-20(25)17(8-9-30-2)22-19(24)13-4-3-5-16(11-13)23(26)27/h3-7,10-11,17H,8-9,12H2,1-2H3,(H,22,24)
InChIKeyPQIYDVCLGWNMQE-UHFFFAOYSA-N
MW497.37 g/mol
LogP3.96
Rot. Bonds10

About (5-bromo-2-methoxyphenyl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate

(5-bromo-2-methoxyphenyl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate (PubChem CID 55391129) has the molecular formula C20H21BrN2O6S and a molecular weight of 497.37 g/mol. Its IUPAC name is (5-bromo-2-methoxyphenyl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate.

Molecular Properties

Compound Name(5-bromo-2-methoxyphenyl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
PubChem CID55391129
Molecular FormulaC20H21BrN2O6S
Molecular Weight497.37 g/mol
Exact Mass496.03
IUPAC Name(5-bromo-2-methoxyphenyl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
SMILESCOc1ccc(Br)cc1COC(=O)C(CCSC)NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H21BrN2O6S/c1-28-18-7-6-15(21)10-14(18)12-29-20(25)17(8-9-30-2)22-19(24)13-4-3-5-16(11-13)23(26)27/h3-7,10-11,17H,8-9,12H2,1-2H3,(H,22,24)
InChIKeyPQIYDVCLGWNMQE-UHFFFAOYSA-N
XLogP3.96
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.37
LogP ≤ 53.96
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

(2-methoxy-5-methylphenyl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 55384458
(2R)-4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 7063439
[2-(2-methoxyanilino)-2-oxoethyl] 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 55323985
N-[1-[1-(4-bromophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 112761873
[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
3-[[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]butanoic acid
CID 119221525
[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 55400254
(4-nitrophenyl)methyl (2R)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 7982696

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-methoxyphenyl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate?
The IUPAC name of (5-bromo-2-methoxyphenyl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate (CID 55391129) is (5-bromo-2-methoxyphenyl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate.
What is the SMILES notation for (5-bromo-2-methoxyphenyl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate?
The canonical SMILES for (5-bromo-2-methoxyphenyl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate is COc1ccc(Br)cc1COC(=O)C(CCSC)NC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (5-bromo-2-methoxyphenyl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate?
The InChIKey is PQIYDVCLGWNMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O6S/c1-28-18-7-6-15(21)10-14(18)12-29-20(25)17(8-9-30-2)22-19(24)13-4-3-5-16(11-13)23(26)27/h3-7,10-11,17H,8-9,12H2,1-2H3,(H,22,24).
What are the key properties of (5-bromo-2-methoxyphenyl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate?
(5-bromo-2-methoxyphenyl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate has a molecular weight of 497.37 g/mol, XLogP of 3.96, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-methoxyphenyl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate is sourced from PubChem (CID 55391129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).