2-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]butanoic acid

C13H16N2O6 — CID 79789555

IUPAC2-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]butanoic acid
SMILESCCC(C)(NC(=O)COc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C13H16N2O6/c1-3-13(2,12(17)18)14-11(16)8-21-10-6-4-9(5-7-10)15(19)20/h4-7H,3,8H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyJRCNLGFZTZXQFW-UHFFFAOYSA-N
MW296.28 g/mol
LogP1.34
Rot. Bonds7

About 2-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]butanoic acid

2-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]butanoic acid (PubChem CID 79789555) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is 2-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]butanoic acid
PubChem CID79789555
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Name2-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]butanoic acid
SMILESCCC(C)(NC(=O)COc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C13H16N2O6/c1-3-13(2,12(17)18)14-11(16)8-21-10-6-4-9(5-7-10)15(19)20/h4-7H,3,8H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyJRCNLGFZTZXQFW-UHFFFAOYSA-N
XLogP1.34
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 51.34
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

N-(2-methylbutan-2-yl)-2-(4-nitrophenoxy)acetamide
CID 9012174
N-(4-hydroxy-2-methylbutan-2-yl)-2-(4-nitrophenoxy)acetamide
CID 115869814
2-methyl-2-[[2-(3-nitrophenoxy)acetyl]amino]pentanoic acid
CID 119191900
N-butan-2-yl-2-(4-nitrophenoxy)acetamide
CID 4810367
N'-[2-(4-nitrophenoxy)acetyl]butanehydrazide
CID 3510439
2-(4-nitrophenoxy)-N-pentan-2-ylacetamide
CID 4810369
N'-[2-(4-nitrophenoxy)acetyl]-2-(4-propan-2-ylphenoxy)acetohydrazide
CID 4502703
2-methyl-3-[[2-(4-nitrophenoxy)acetyl]amino]propanoic acid
CID 62675493
N-[4-[[2-(4-nitrophenoxy)acetyl]amino]phenyl]propanamide
CID 17204846
2-(4-nitrophenoxy)-N-(4-nitrophenyl)acetamide
CID 4501442
2-(4-nitrophenoxy)-N-phenylacetamide
CID 923397
2-methyl-2-[methyl-[2-(4-nitrophenoxy)acetyl]amino]propanoic acid
CID 62817383

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]butanoic acid?
The IUPAC name of 2-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]butanoic acid (CID 79789555) is 2-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]butanoic acid.
What is the SMILES notation for 2-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]butanoic acid?
The canonical SMILES for 2-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]butanoic acid is CCC(C)(NC(=O)COc1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of 2-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]butanoic acid?
The InChIKey is JRCNLGFZTZXQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-3-13(2,12(17)18)14-11(16)8-21-10-6-4-9(5-7-10)15(19)20/h4-7H,3,8H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 2-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]butanoic acid?
2-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]butanoic acid has a molecular weight of 296.28 g/mol, XLogP of 1.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]butanoic acid is sourced from PubChem (CID 79789555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).