methyl 2-hydroxy-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]propanoate

C12H14N2O6S — CID 103957999

IUPACmethyl 2-hydroxy-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]propanoate
SMILESCOC(=O)C(O)CNC(=O)c1ccc(SC)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O6S/c1-20-12(17)9(15)6-13-11(16)7-3-4-10(21-2)8(5-7)14(18)19/h3-5,9,15H,6H2,1-2H3,(H,13,16)
InChIKeyOHRGUWDEDJGNRM-UHFFFAOYSA-N
MW314.32 g/mol
LogP0.58
Rot. Bonds6

About methyl 2-hydroxy-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]propanoate

methyl 2-hydroxy-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]propanoate (PubChem CID 103957999) has the molecular formula C12H14N2O6S and a molecular weight of 314.32 g/mol. Its IUPAC name is methyl 2-hydroxy-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]propanoate
PubChem CID103957999
Molecular FormulaC12H14N2O6S
Molecular Weight314.32 g/mol
Exact Mass314.06
IUPAC Namemethyl 2-hydroxy-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]propanoate
SMILESCOC(=O)C(O)CNC(=O)c1ccc(SC)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O6S/c1-20-12(17)9(15)6-13-11(16)7-3-4-10(21-2)8(5-7)14(18)19/h3-5,9,15H,6H2,1-2H3,(H,13,16)
InChIKeyOHRGUWDEDJGNRM-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

(2S)-2-hydroxy-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]propanoic acid
CID 107833210
N-[(2R)-2-hydroxypropyl]-4-methylsulfanyl-3-nitrobenzamide
CID 83032433
N-[2-(dimethylamino)-3-methylbutyl]-4-methylsulfanyl-3-nitrobenzamide
CID 24650060
N-(2-amino-2-methylpropyl)-4-methylsulfanyl-3-nitrobenzamide;hydrochloride
CID 119629054
methyl 2-hydroxy-3-[(5-methylsulfanyl-2-nitrobenzoyl)amino]propanoate
CID 103879308
N-[2-(methylamino)ethyl]-4-methylsulfanyl-3-nitrobenzamide;hydrochloride
CID 119502893
N-[(2S)-1-methoxypropan-2-yl]-4-methylsulfanyl-3-nitrobenzamide
CID 41377475
N-[2-(N-methylanilino)propyl]-4-methylsulfanyl-3-nitrobenzamide
CID 112827335
methyl 2-[(4-methylsulfanyl-3-nitrobenzoyl)amino]-3-phenylpropanoate
CID 4808824
N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-4-methylsulfanyl-3-nitrobenzamide
CID 4808886
N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methylsulfanyl-3-nitrobenzamide
CID 112763554
N-butan-2-yl-4-methylsulfanyl-3-nitrobenzamide
CID 4807871

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]propanoate?
The IUPAC name of methyl 2-hydroxy-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]propanoate (CID 103957999) is methyl 2-hydroxy-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]propanoate.
What is the SMILES notation for methyl 2-hydroxy-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]propanoate?
The canonical SMILES for methyl 2-hydroxy-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]propanoate is COC(=O)C(O)CNC(=O)c1ccc(SC)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-hydroxy-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]propanoate?
The InChIKey is OHRGUWDEDJGNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6S/c1-20-12(17)9(15)6-13-11(16)7-3-4-10(21-2)8(5-7)14(18)19/h3-5,9,15H,6H2,1-2H3,(H,13,16).
What are the key properties of methyl 2-hydroxy-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]propanoate?
methyl 2-hydroxy-3-[(4-methylsulfanyl-3-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-[(4-methylsulfanyl-3-nitrobenzoyl)amino]propanoate is sourced from PubChem (CID 103957999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).