2-hydroxy-3-[(2-methyl-3-nitrobenzoyl)amino]propanoic acid

C11H12N2O6 — CID 66167701

IUPAC2-hydroxy-3-[(2-methyl-3-nitrobenzoyl)amino]propanoic acid
SMILESCc1c(C(=O)NCC(O)C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O6/c1-6-7(3-2-4-8(6)13(18)19)10(15)12-5-9(14)11(16)17/h2-4,9,14H,5H2,1H3,(H,12,15)(H,16,17)
InChIKeyMLVUEYOZNCWLTP-UHFFFAOYSA-N
MW268.23 g/mol
LogP0.08
Rot. Bonds5

About 2-hydroxy-3-[(2-methyl-3-nitrobenzoyl)amino]propanoic acid

2-hydroxy-3-[(2-methyl-3-nitrobenzoyl)amino]propanoic acid (PubChem CID 66167701) has the molecular formula C11H12N2O6 and a molecular weight of 268.23 g/mol. Its IUPAC name is 2-hydroxy-3-[(2-methyl-3-nitrobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-[(2-methyl-3-nitrobenzoyl)amino]propanoic acid
PubChem CID66167701
Molecular FormulaC11H12N2O6
Molecular Weight268.23 g/mol
Exact Mass268.07
IUPAC Name2-hydroxy-3-[(2-methyl-3-nitrobenzoyl)amino]propanoic acid
SMILESCc1c(C(=O)NCC(O)C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O6/c1-6-7(3-2-4-8(6)13(18)19)10(15)12-5-9(14)11(16)17/h2-4,9,14H,5H2,1H3,(H,12,15)(H,16,17)
InChIKeyMLVUEYOZNCWLTP-UHFFFAOYSA-N
XLogP0.08
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 50.08
H-Bond Donors ≤ 53
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

(2S)-2-hydroxy-3-[(2-methoxy-3-nitrobenzoyl)amino]propanoic acid
CID 107833599
2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 134843322
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2-methyl-3-nitrobenzamide
CID 111451536
N-benzyl-2-methyl-3-nitrobenzamide
CID 710984
N-(3,3-diphenylpropyl)-2-methyl-3-nitrobenzamide
CID 4257835
N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-nitrobenzamide
CID 42910730
N-[2-methoxy-2-(2-methylphenyl)ethyl]-2-methyl-3-nitrobenzamide
CID 90598746
N-hydroxy-2-methyl-3-nitrobenzamide
CID 24690706
N-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-2-methyl-3-nitrobenzamide
CID 94677634
N-[2-(ethylamino)-2-oxoethyl]-2-methyl-3-nitrobenzamide
CID 18145715
N-(3-methoxypropyl)-2-methyl-3-nitrobenzamide
CID 2223736
2-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-3-nitrobenzamide
CID 60557221

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[(2-methyl-3-nitrobenzoyl)amino]propanoic acid?
The IUPAC name of 2-hydroxy-3-[(2-methyl-3-nitrobenzoyl)amino]propanoic acid (CID 66167701) is 2-hydroxy-3-[(2-methyl-3-nitrobenzoyl)amino]propanoic acid.
What is the SMILES notation for 2-hydroxy-3-[(2-methyl-3-nitrobenzoyl)amino]propanoic acid?
The canonical SMILES for 2-hydroxy-3-[(2-methyl-3-nitrobenzoyl)amino]propanoic acid is Cc1c(C(=O)NCC(O)C(=O)O)cccc1[N+](=O)[O-].
What is the InChIKey of 2-hydroxy-3-[(2-methyl-3-nitrobenzoyl)amino]propanoic acid?
The InChIKey is MLVUEYOZNCWLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O6/c1-6-7(3-2-4-8(6)13(18)19)10(15)12-5-9(14)11(16)17/h2-4,9,14H,5H2,1H3,(H,12,15)(H,16,17).
What are the key properties of 2-hydroxy-3-[(2-methyl-3-nitrobenzoyl)amino]propanoic acid?
2-hydroxy-3-[(2-methyl-3-nitrobenzoyl)amino]propanoic acid has a molecular weight of 268.23 g/mol, XLogP of 0.08, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[(2-methyl-3-nitrobenzoyl)amino]propanoic acid is sourced from PubChem (CID 66167701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).