(2S)-2-[(5-methoxy-2-nitrobenzoyl)amino]propanoic acid

C11H12N2O6 — CID 119238250

IUPAC(2S)-2-[(5-methoxy-2-nitrobenzoyl)amino]propanoic acid
SMILESCOc1ccc([N+](=O)[O-])c(C(=O)N[C@@H](C)C(=O)O)c1
InChIInChI=1S/C11H12N2O6/c1-6(11(15)16)12-10(14)8-5-7(19-2)3-4-9(8)13(17)18/h3-6H,1-2H3,(H,12,14)(H,15,16)/t6-/m0/s1
InChIKeyGWUMEKBOECZBAB-LURJTMIESA-N
MW268.23 g/mol
LogP0.81
Rot. Bonds5

About (2S)-2-[(5-methoxy-2-nitrobenzoyl)amino]propanoic acid

(2S)-2-[(5-methoxy-2-nitrobenzoyl)amino]propanoic acid (PubChem CID 119238250) has the molecular formula C11H12N2O6 and a molecular weight of 268.23 g/mol. Its IUPAC name is (2S)-2-[(5-methoxy-2-nitrobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-methoxy-2-nitrobenzoyl)amino]propanoic acid
PubChem CID119238250
Molecular FormulaC11H12N2O6
Molecular Weight268.23 g/mol
Exact Mass268.07
IUPAC Name(2S)-2-[(5-methoxy-2-nitrobenzoyl)amino]propanoic acid
SMILESCOc1ccc([N+](=O)[O-])c(C(=O)N[C@@H](C)C(=O)O)c1
InChIInChI=1S/C11H12N2O6/c1-6(11(15)16)12-10(14)8-5-7(19-2)3-4-9(8)13(17)18/h3-6H,1-2H3,(H,12,14)(H,15,16)/t6-/m0/s1
InChIKeyGWUMEKBOECZBAB-LURJTMIESA-N
XLogP0.81
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 50.81
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

5-methoxy-N-[4-[(5-methoxy-2-nitrobenzoyl)amino]phenyl]-2-nitrobenzamide
CID 131864696
2-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid
CID 83767983
5-methoxy-N-[4-(2-methylpropanoylamino)phenyl]-2-nitrobenzamide
CID 47847255
(2R)-2-[(2-amino-4-methoxybenzoyl)amino]propanoic acid
CID 96696434
N-(1-aminohexan-2-yl)-5-methoxy-2-nitrobenzamide
CID 119665416
5-methoxy-2-nitro-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide
CID 47848917
methyl 2-[(2-amino-5-methoxybenzoyl)amino]propanoate
CID 54959759
3-[(5-methoxy-2-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 119249801
N-(4-fluorophenyl)-5-methoxy-2-nitrobenzamide
CID 47844867
dimethyl 5-[(5-methoxy-2-nitrobenzoyl)amino]benzene-1,3-dicarboxylate
CID 47845357
5-methoxy-2-nitro-N-pyridin-3-ylbenzamide
CID 47401859
2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]propanoic acid
CID 119225842

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-methoxy-2-nitrobenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[(5-methoxy-2-nitrobenzoyl)amino]propanoic acid (CID 119238250) is (2S)-2-[(5-methoxy-2-nitrobenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(5-methoxy-2-nitrobenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(5-methoxy-2-nitrobenzoyl)amino]propanoic acid is COc1ccc([N+](=O)[O-])c(C(=O)N[C@@H](C)C(=O)O)c1.
What is the InChIKey of (2S)-2-[(5-methoxy-2-nitrobenzoyl)amino]propanoic acid?
The InChIKey is GWUMEKBOECZBAB-LURJTMIESA-N. The full InChI is InChI=1S/C11H12N2O6/c1-6(11(15)16)12-10(14)8-5-7(19-2)3-4-9(8)13(17)18/h3-6H,1-2H3,(H,12,14)(H,15,16)/t6-/m0/s1.
What are the key properties of (2S)-2-[(5-methoxy-2-nitrobenzoyl)amino]propanoic acid?
(2S)-2-[(5-methoxy-2-nitrobenzoyl)amino]propanoic acid has a molecular weight of 268.23 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-methoxy-2-nitrobenzoyl)amino]propanoic acid is sourced from PubChem (CID 119238250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).