2-(N-formyl-2,4-dimethoxyanilino)-4-methylpentanoic acid

C15H21NO5 — CID 20848139

IUPAC2-(N-formyl-2,4-dimethoxyanilino)-4-methylpentanoic acid
SMILESCOc1ccc(N(C=O)C(CC(C)C)C(=O)O)c(OC)c1
InChIInChI=1S/C15H21NO5/c1-10(2)7-13(15(18)19)16(9-17)12-6-5-11(20-3)8-14(12)21-4/h5-6,8-10,13H,7H2,1-4H3,(H,18,19)
InChIKeyFSGYRNTUJBXQCV-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.17
Rot. Bonds8

About 2-(N-formyl-2,4-dimethoxyanilino)-4-methylpentanoic acid

2-(N-formyl-2,4-dimethoxyanilino)-4-methylpentanoic acid (PubChem CID 20848139) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-(N-formyl-2,4-dimethoxyanilino)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(N-formyl-2,4-dimethoxyanilino)-4-methylpentanoic acid
PubChem CID20848139
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Name2-(N-formyl-2,4-dimethoxyanilino)-4-methylpentanoic acid
SMILESCOc1ccc(N(C=O)C(CC(C)C)C(=O)O)c(OC)c1
InChIInChI=1S/C15H21NO5/c1-10(2)7-13(15(18)19)16(9-17)12-6-5-11(20-3)8-14(12)21-4/h5-6,8-10,13H,7H2,1-4H3,(H,18,19)
InChIKeyFSGYRNTUJBXQCV-UHFFFAOYSA-N
XLogP2.17
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(2,4-dimethoxy-N-methylanilino)butanoic acid
CID 100521202
3-(2,4-dimethoxy-N-methylanilino)-2-methyl-3-oxopropanoic acid
CID 115164190
2-amino-N-(2,4-dimethoxyphenyl)-N-ethylacetamide
CID 28794842
2-amino-4-(2,4-dimethoxy-N-methylanilino)butanoic acid
CID 115241105
2-(N-ethyl-2,5-dimethoxyanilino)butanoic acid
CID 133150447
(2S)-2-[(2,5-dichlorobenzoyl)-[3-(2,4-dimethoxyphenyl)propanoylamino]amino]-4-methylpentanoic acid
CID 157244391
N-[2-(N-acetyl-2,4-dimethoxyanilino)ethyl]-3-methylbutanamide
CID 113061222
N-(2,4-dimethoxyphenyl)-2-hydroxy-N,2-dimethylpropanamide
CID 115178639
(2R)-2-(2,5-dimethoxy-N-methylanilino)propanoic acid
CID 125041871
2-(2,4-dimethoxy-N-methylanilino)-2-methylpropanoic acid
CID 115127855
2-(2,5-dimethoxy-N-methylanilino)propanoic acid
CID 117041801
3-(2,4-dimethoxy-N-prop-2-enylanilino)propanoic acid
CID 82317570

Frequently Asked Questions

What is the IUPAC name of 2-(N-formyl-2,4-dimethoxyanilino)-4-methylpentanoic acid?
The IUPAC name of 2-(N-formyl-2,4-dimethoxyanilino)-4-methylpentanoic acid (CID 20848139) is 2-(N-formyl-2,4-dimethoxyanilino)-4-methylpentanoic acid.
What is the SMILES notation for 2-(N-formyl-2,4-dimethoxyanilino)-4-methylpentanoic acid?
The canonical SMILES for 2-(N-formyl-2,4-dimethoxyanilino)-4-methylpentanoic acid is COc1ccc(N(C=O)C(CC(C)C)C(=O)O)c(OC)c1.
What is the InChIKey of 2-(N-formyl-2,4-dimethoxyanilino)-4-methylpentanoic acid?
The InChIKey is FSGYRNTUJBXQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-10(2)7-13(15(18)19)16(9-17)12-6-5-11(20-3)8-14(12)21-4/h5-6,8-10,13H,7H2,1-4H3,(H,18,19).
What are the key properties of 2-(N-formyl-2,4-dimethoxyanilino)-4-methylpentanoic acid?
2-(N-formyl-2,4-dimethoxyanilino)-4-methylpentanoic acid has a molecular weight of 295.34 g/mol, XLogP of 2.17, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-formyl-2,4-dimethoxyanilino)-4-methylpentanoic acid is sourced from PubChem (CID 20848139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).