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

C10H10N2O5S — CID 2525973

IUPAC2-[(4-methylsulfanyl-3-nitrobenzoyl)amino]acetic acid
SMILESCSc1ccc(C(=O)NCC(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10N2O5S/c1-18-8-3-2-6(4-7(8)12(16)17)10(15)11-5-9(13)14/h2-4H,5H2,1H3,(H,11,15)(H,13,14)
InChIKeyWPXNZLGDXBPJBT-UHFFFAOYSA-N
MW270.27 g/mol
LogP1.13
Rot. Bonds5

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

2-[(4-methylsulfanyl-3-nitrobenzoyl)amino]acetic acid (PubChem CID 2525973) has the molecular formula C10H10N2O5S and a molecular weight of 270.27 g/mol. Its IUPAC name is 2-[(4-methylsulfanyl-3-nitrobenzoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-methylsulfanyl-3-nitrobenzoyl)amino]acetic acid
PubChem CID2525973
Molecular FormulaC10H10N2O5S
Molecular Weight270.27 g/mol
Exact Mass270.03
IUPAC Name2-[(4-methylsulfanyl-3-nitrobenzoyl)amino]acetic acid
SMILESCSc1ccc(C(=O)NCC(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10N2O5S/c1-18-8-3-2-6(4-7(8)12(16)17)10(15)11-5-9(13)14/h2-4H,5H2,1H3,(H,11,15)(H,13,14)
InChIKeyWPXNZLGDXBPJBT-UHFFFAOYSA-N
XLogP1.13
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.27
LogP ≤ 51.13
H-Bond Donors ≤ 52
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

4-(Methylsulfanyl)-2-[(3-nitrophenyl)formamido]butanoic acid
CID 3768054
Glycine, N-(3-nitrobenzoyl)-
CID 94858
methyl N-(3-nitrobenzoyl)methioninate
CID 2841721
Benzamide, N-methyl-2-[(4-methyl-2-nitrophenyl)thio]-
CID 10946580
N-isopropyl-3-nitro-4-(phenylsulfanyl)benzenecarboxamide
CID 1475016
N-(2-acetamidoethyl)-3-nitro-4-phenylsulfanylbenzamide
CID 2450723
2-[(3-Nitro-4-phenylsulfanylbenzoyl)amino]acetic acid
CID 2564867
N-allyl-3-nitro-4-(phenylsulfanyl)benzenecarboxamide
CID 2767724
4-[2-(diethylamino)-2-oxoethyl]sulfanyl-3-nitro-N-propylbenzamide
CID 4246092
N-butyl-4-{[2-(diethylamino)-2-oxoethyl]thio}-3-nitrobenzamide
CID 4246093
Ethyl [(4-{[(2-morpholin-4-ylethyl)amino]carbonyl}-2-nitrophenyl)thio]acetate
CID 23857579
[2-[Cyclohexyl(ethyl)amino]-2-oxoethyl] 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetate
CID 24817909

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylsulfanyl-3-nitrobenzoyl)amino]acetic acid?
The IUPAC name of 2-[(4-methylsulfanyl-3-nitrobenzoyl)amino]acetic acid (CID 2525973) is 2-[(4-methylsulfanyl-3-nitrobenzoyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-methylsulfanyl-3-nitrobenzoyl)amino]acetic acid?
The canonical SMILES for 2-[(4-methylsulfanyl-3-nitrobenzoyl)amino]acetic acid is CSc1ccc(C(=O)NCC(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-methylsulfanyl-3-nitrobenzoyl)amino]acetic acid?
The InChIKey is WPXNZLGDXBPJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O5S/c1-18-8-3-2-6(4-7(8)12(16)17)10(15)11-5-9(13)14/h2-4H,5H2,1H3,(H,11,15)(H,13,14).
What are the key properties of 2-[(4-methylsulfanyl-3-nitrobenzoyl)amino]acetic acid?
2-[(4-methylsulfanyl-3-nitrobenzoyl)amino]acetic acid has a molecular weight of 270.27 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylsulfanyl-3-nitrobenzoyl)amino]acetic acid is sourced from PubChem (CID 2525973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).