methyl 2-hydroxy-3-[(5-methylsulfanyl-2-nitrobenzoyl)amino]propanoate

C12H14N2O6S — CID 103879308

IUPACmethyl 2-hydroxy-3-[(5-methylsulfanyl-2-nitrobenzoyl)amino]propanoate
SMILESCOC(=O)C(O)CNC(=O)c1cc(SC)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O6S/c1-20-12(17)10(15)6-13-11(16)8-5-7(21-2)3-4-9(8)14(18)19/h3-5,10,15H,6H2,1-2H3,(H,13,16)
InChIKeyHHOFWTHSAZPJSM-UHFFFAOYSA-N
MW314.32 g/mol
LogP0.58
Rot. Bonds6

About methyl 2-hydroxy-3-[(5-methylsulfanyl-2-nitrobenzoyl)amino]propanoate

methyl 2-hydroxy-3-[(5-methylsulfanyl-2-nitrobenzoyl)amino]propanoate (PubChem CID 103879308) has the molecular formula C12H14N2O6S and a molecular weight of 314.32 g/mol. Its IUPAC name is methyl 2-hydroxy-3-[(5-methylsulfanyl-2-nitrobenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-[(5-methylsulfanyl-2-nitrobenzoyl)amino]propanoate
PubChem CID103879308
Molecular FormulaC12H14N2O6S
Molecular Weight314.32 g/mol
Exact Mass314.06
IUPAC Namemethyl 2-hydroxy-3-[(5-methylsulfanyl-2-nitrobenzoyl)amino]propanoate
SMILESCOC(=O)C(O)CNC(=O)c1cc(SC)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O6S/c1-20-12(17)10(15)6-13-11(16)8-5-7(21-2)3-4-9(8)14(18)19/h3-5,10,15H,6H2,1-2H3,(H,13,16)
InChIKeyHHOFWTHSAZPJSM-UHFFFAOYSA-N
XLogP0.58
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 50.58
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

methyl 2-[(5-methylsulfanyl-2-nitrobenzoyl)amino]acetate
CID 27682547
5-methylsulfanyl-2-nitrobenzohydrazide
CID 43091236
methyl 2-hydroxy-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]propanoate
CID 103957999
N-methyl-5-methylsulfanyl-2-nitrobenzamide
CID 47128313
N-(2-amino-2-oxoethoxy)-5-methylsulfanyl-2-nitrobenzamide
CID 112550884
N-[[2-(methoxymethyl)phenyl]methyl]-5-methylsulfanyl-2-nitrobenzamide
CID 32604919
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-5-methylsulfanyl-2-nitrobenzamide
CID 51305456
5-methylsulfanyl-2-nitro-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 35353392
5-methylsulfanyl-2-nitrobenzamide
CID 43091237
N-[2-(3-hydroxypropylsulfanyl)ethyl]-5-methylsulfanyl-2-nitrobenzamide
CID 103767342
5-methylsulfanyl-2-nitro-N-[3-oxo-3-(propylamino)propyl]benzamide
CID 55953445
N-[2-(4-methylphenoxy)ethyl]-5-methylsulfanyl-2-nitrobenzamide
CID 27007939

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-[(5-methylsulfanyl-2-nitrobenzoyl)amino]propanoate?
The IUPAC name of methyl 2-hydroxy-3-[(5-methylsulfanyl-2-nitrobenzoyl)amino]propanoate (CID 103879308) is methyl 2-hydroxy-3-[(5-methylsulfanyl-2-nitrobenzoyl)amino]propanoate.
What is the SMILES notation for methyl 2-hydroxy-3-[(5-methylsulfanyl-2-nitrobenzoyl)amino]propanoate?
The canonical SMILES for methyl 2-hydroxy-3-[(5-methylsulfanyl-2-nitrobenzoyl)amino]propanoate is COC(=O)C(O)CNC(=O)c1cc(SC)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-hydroxy-3-[(5-methylsulfanyl-2-nitrobenzoyl)amino]propanoate?
The InChIKey is HHOFWTHSAZPJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6S/c1-20-12(17)10(15)6-13-11(16)8-5-7(21-2)3-4-9(8)14(18)19/h3-5,10,15H,6H2,1-2H3,(H,13,16).
What are the key properties of methyl 2-hydroxy-3-[(5-methylsulfanyl-2-nitrobenzoyl)amino]propanoate?
methyl 2-hydroxy-3-[(5-methylsulfanyl-2-nitrobenzoyl)amino]propanoate has a molecular weight of 314.32 g/mol, XLogP of 0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-[(5-methylsulfanyl-2-nitrobenzoyl)amino]propanoate is sourced from PubChem (CID 103879308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).