2-ethyl-2-[(3-methoxy-5-nitroanilino)methyl]butanoic acid

C14H20N2O5 — CID 115430168

IUPAC2-ethyl-2-[(3-methoxy-5-nitroanilino)methyl]butanoic acid
SMILESCCC(CC)(CNc1cc(OC)cc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C14H20N2O5/c1-4-14(5-2,13(17)18)9-15-10-6-11(16(19)20)8-12(7-10)21-3/h6-8,15H,4-5,9H2,1-3H3,(H,17,18)
InChIKeyYBZCLTNKCSJAAM-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.91
Rot. Bonds8

About 2-ethyl-2-[(3-methoxy-5-nitroanilino)methyl]butanoic acid

2-ethyl-2-[(3-methoxy-5-nitroanilino)methyl]butanoic acid (PubChem CID 115430168) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is 2-ethyl-2-[(3-methoxy-5-nitroanilino)methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[(3-methoxy-5-nitroanilino)methyl]butanoic acid
PubChem CID115430168
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name2-ethyl-2-[(3-methoxy-5-nitroanilino)methyl]butanoic acid
SMILESCCC(CC)(CNc1cc(OC)cc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C14H20N2O5/c1-4-14(5-2,13(17)18)9-15-10-6-11(16(19)20)8-12(7-10)21-3/h6-8,15H,4-5,9H2,1-3H3,(H,17,18)
InChIKeyYBZCLTNKCSJAAM-UHFFFAOYSA-N
XLogP2.91
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.91
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'}

Analyze 2-ethyl-2-[(3-methoxy-5-nitroanilino)methyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-methoxy-5-nitroanilino)-2,2-dimethylpropanoic acid
CID 115427751
1-(3-methoxy-5-nitroanilino)-2-methylbutan-2-ol
CID 80724443
1-(3-methoxy-5-nitroanilino)-2-methylpentan-2-ol
CID 106290807
3-(3-methoxy-5-nitroanilino)propanoic acid
CID 80737966
3-(3-ethoxy-5-nitroanilino)-2,2-dimethylpropanoic acid
CID 115427662
3-(3-methoxy-5-nitroanilino)-2,2,3-trimethylbutanoic acid
CID 80743049
N-tert-butyl-2-(3-methoxy-5-nitroanilino)acetamide
CID 80533576
methyl 3-(3-methoxy-5-nitroanilino)propanoate
CID 80724595
2-[(3-methoxy-5-nitroanilino)methyl]pentanoic acid
CID 80737861
2-ethyl-2-(3-methoxy-5-nitroanilino)propane-1,3-diol
CID 107866172
N-[2-(3-methoxy-5-nitroanilino)ethyl]acetamide
CID 80724592
2-[2-(3-methoxy-5-nitroanilino)ethoxy]acetic acid
CID 80736437

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(3-methoxy-5-nitroanilino)methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[(3-methoxy-5-nitroanilino)methyl]butanoic acid (CID 115430168) is 2-ethyl-2-[(3-methoxy-5-nitroanilino)methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[(3-methoxy-5-nitroanilino)methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[(3-methoxy-5-nitroanilino)methyl]butanoic acid is CCC(CC)(CNc1cc(OC)cc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[(3-methoxy-5-nitroanilino)methyl]butanoic acid?
The InChIKey is YBZCLTNKCSJAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-4-14(5-2,13(17)18)9-15-10-6-11(16(19)20)8-12(7-10)21-3/h6-8,15H,4-5,9H2,1-3H3,(H,17,18).
What are the key properties of 2-ethyl-2-[(3-methoxy-5-nitroanilino)methyl]butanoic acid?
2-ethyl-2-[(3-methoxy-5-nitroanilino)methyl]butanoic acid has a molecular weight of 296.32 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(3-methoxy-5-nitroanilino)methyl]butanoic acid is sourced from PubChem (CID 115430168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).