methyl 4-methylsulfanyl-2-[(3-nitro-5-phenylbenzoyl)amino]butanoate

C19H20N2O5S — CID 22986155

IUPACmethyl 4-methylsulfanyl-2-[(3-nitro-5-phenylbenzoyl)amino]butanoate
SMILESCOC(=O)C(CCSC)NC(=O)c1cc(-c2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H20N2O5S/c1-26-19(23)17(8-9-27-2)20-18(22)15-10-14(11-16(12-15)21(24)25)13-6-4-3-5-7-13/h3-7,10-12,17H,8-9H2,1-2H3,(H,20,22)
InChIKeyBOVWWNUTFCNSOC-UHFFFAOYSA-N
MW388.45 g/mol
LogP3.29
Rot. Bonds8

About methyl 4-methylsulfanyl-2-[(3-nitro-5-phenylbenzoyl)amino]butanoate

methyl 4-methylsulfanyl-2-[(3-nitro-5-phenylbenzoyl)amino]butanoate (PubChem CID 22986155) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is methyl 4-methylsulfanyl-2-[(3-nitro-5-phenylbenzoyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-methylsulfanyl-2-[(3-nitro-5-phenylbenzoyl)amino]butanoate
PubChem CID22986155
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Namemethyl 4-methylsulfanyl-2-[(3-nitro-5-phenylbenzoyl)amino]butanoate
SMILESCOC(=O)C(CCSC)NC(=O)c1cc(-c2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H20N2O5S/c1-26-19(23)17(8-9-27-2)20-18(22)15-10-14(11-16(12-15)21(24)25)13-6-4-3-5-7-13/h3-7,10-12,17H,8-9H2,1-2H3,(H,20,22)
InChIKeyBOVWWNUTFCNSOC-UHFFFAOYSA-N
XLogP3.29
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

methyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 2213237
propan-2-yl (2R)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 91979303
methyl (2S)-2-[[4-(methylamino)-3-nitrobenzoyl]amino]-4-methylsulfanylbutanoate
CID 9432010
(2R)-4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 7063439
methyl 4-methylsulfanyl-2-[3-[(4-nitrobenzoyl)amino]propanoylamino]butanoate
CID 51065010
methyl (2S)-4-methylsulfanyl-2-(4-nitroanilino)butanoate
CID 58586671
4-methylsulfanyl-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 15564658
[2-(2-methoxyanilino)-2-oxoethyl] 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 55323985
methyl 2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetate
CID 607125
3-[[4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoyl]amino]butanoic acid
CID 119221525
(2-methoxy-5-methylphenyl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 55384458
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 55324009

Frequently Asked Questions

What is the IUPAC name of methyl 4-methylsulfanyl-2-[(3-nitro-5-phenylbenzoyl)amino]butanoate?
The IUPAC name of methyl 4-methylsulfanyl-2-[(3-nitro-5-phenylbenzoyl)amino]butanoate (CID 22986155) is methyl 4-methylsulfanyl-2-[(3-nitro-5-phenylbenzoyl)amino]butanoate.
What is the SMILES notation for methyl 4-methylsulfanyl-2-[(3-nitro-5-phenylbenzoyl)amino]butanoate?
The canonical SMILES for methyl 4-methylsulfanyl-2-[(3-nitro-5-phenylbenzoyl)amino]butanoate is COC(=O)C(CCSC)NC(=O)c1cc(-c2ccccc2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-methylsulfanyl-2-[(3-nitro-5-phenylbenzoyl)amino]butanoate?
The InChIKey is BOVWWNUTFCNSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-26-19(23)17(8-9-27-2)20-18(22)15-10-14(11-16(12-15)21(24)25)13-6-4-3-5-7-13/h3-7,10-12,17H,8-9H2,1-2H3,(H,20,22).
What are the key properties of methyl 4-methylsulfanyl-2-[(3-nitro-5-phenylbenzoyl)amino]butanoate?
methyl 4-methylsulfanyl-2-[(3-nitro-5-phenylbenzoyl)amino]butanoate has a molecular weight of 388.45 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylsulfanyl-2-[(3-nitro-5-phenylbenzoyl)amino]butanoate is sourced from PubChem (CID 22986155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).