2-[methyl-(4-methylsulfanyl-3-nitrobenzoyl)amino]acetic acid

C11H12N2O5S — CID 43239789

IUPAC2-[methyl-(4-methylsulfanyl-3-nitrobenzoyl)amino]acetic acid
SMILESCSc1ccc(C(=O)N(C)CC(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O5S/c1-12(6-10(14)15)11(16)7-3-4-9(19-2)8(5-7)13(17)18/h3-5H,6H2,1-2H3,(H,14,15)
InChIKeyPHWRIBKJVKOJAT-UHFFFAOYSA-N
MW284.29 g/mol
LogP1.47
Rot. Bonds5

About 2-[methyl-(4-methylsulfanyl-3-nitrobenzoyl)amino]acetic acid

2-[methyl-(4-methylsulfanyl-3-nitrobenzoyl)amino]acetic acid (PubChem CID 43239789) has the molecular formula C11H12N2O5S and a molecular weight of 284.29 g/mol. Its IUPAC name is 2-[methyl-(4-methylsulfanyl-3-nitrobenzoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-(4-methylsulfanyl-3-nitrobenzoyl)amino]acetic acid
PubChem CID43239789
Molecular FormulaC11H12N2O5S
Molecular Weight284.29 g/mol
Exact Mass284.05
IUPAC Name2-[methyl-(4-methylsulfanyl-3-nitrobenzoyl)amino]acetic acid
SMILESCSc1ccc(C(=O)N(C)CC(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O5S/c1-12(6-10(14)15)11(16)7-3-4-9(19-2)8(5-7)13(17)18/h3-5H,6H2,1-2H3,(H,14,15)
InChIKeyPHWRIBKJVKOJAT-UHFFFAOYSA-N
XLogP1.47
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(4-bromo-3-nitrobenzoyl)-methylamino]acetic acid
CID 43239793
N-[(4-fluorophenyl)methyl]-N-methyl-4-methylsulfanyl-3-nitrobenzamide
CID 27795562
N-methyl-4-methylsulfanyl-3-nitro-N-(4-phenylbutyl)benzamide
CID 112837362
N-methoxy-N-methyl-4-methylsulfanyl-3-nitrobenzamide
CID 18129571
N,N-bis(2-hydroxyethyl)-4-methylsulfanyl-3-nitrobenzamide
CID 60655312
N-methyl-4-methylsulfanyl-N-[(3-methylthiophen-2-yl)methyl]-3-nitrobenzamide
CID 18115430
2-[(3-methoxy-4-nitrobenzoyl)-methylamino]acetic acid
CID 115729869
N-methyl-4-methylsulfanyl-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64510480
N-methyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-4-methylsulfanyl-3-nitrobenzamide
CID 42927651
2-[methyl-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]acetic acid
CID 119346119
N-methyl-4-methylsulfanyl-3-nitro-N-pyrrolidin-3-ylbenzamide
CID 119553155
(2S)-2-hydroxy-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]propanoic acid
CID 107833210

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(4-methylsulfanyl-3-nitrobenzoyl)amino]acetic acid?
The IUPAC name of 2-[methyl-(4-methylsulfanyl-3-nitrobenzoyl)amino]acetic acid (CID 43239789) is 2-[methyl-(4-methylsulfanyl-3-nitrobenzoyl)amino]acetic acid.
What is the SMILES notation for 2-[methyl-(4-methylsulfanyl-3-nitrobenzoyl)amino]acetic acid?
The canonical SMILES for 2-[methyl-(4-methylsulfanyl-3-nitrobenzoyl)amino]acetic acid is CSc1ccc(C(=O)N(C)CC(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 2-[methyl-(4-methylsulfanyl-3-nitrobenzoyl)amino]acetic acid?
The InChIKey is PHWRIBKJVKOJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5S/c1-12(6-10(14)15)11(16)7-3-4-9(19-2)8(5-7)13(17)18/h3-5H,6H2,1-2H3,(H,14,15).
What are the key properties of 2-[methyl-(4-methylsulfanyl-3-nitrobenzoyl)amino]acetic acid?
2-[methyl-(4-methylsulfanyl-3-nitrobenzoyl)amino]acetic acid has a molecular weight of 284.29 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(4-methylsulfanyl-3-nitrobenzoyl)amino]acetic acid is sourced from PubChem (CID 43239789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).