4-oxo-2-(pentylamino)-4-(2,4,6-trimethylanilino)butanoic acid

C18H28N2O3 — CID 16800068

IUPAC4-oxo-2-(pentylamino)-4-(2,4,6-trimethylanilino)butanoic acid
SMILESCCCCCNC(CC(=O)Nc1c(C)cc(C)cc1C)C(=O)O
InChIInChI=1S/C18H28N2O3/c1-5-6-7-8-19-15(18(22)23)11-16(21)20-17-13(3)9-12(2)10-14(17)4/h9-10,15,19H,5-8,11H2,1-4H3,(H,20,21)(H,22,23)
InChIKeyJDYVOSNTYSUJBS-UHFFFAOYSA-N
MW320.43 g/mol
LogP3.17
Rot. Bonds9

About 4-oxo-2-(pentylamino)-4-(2,4,6-trimethylanilino)butanoic acid

4-oxo-2-(pentylamino)-4-(2,4,6-trimethylanilino)butanoic acid (PubChem CID 16800068) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is 4-oxo-2-(pentylamino)-4-(2,4,6-trimethylanilino)butanoic acid.

Molecular Properties

Compound Name4-oxo-2-(pentylamino)-4-(2,4,6-trimethylanilino)butanoic acid
PubChem CID16800068
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name4-oxo-2-(pentylamino)-4-(2,4,6-trimethylanilino)butanoic acid
SMILESCCCCCNC(CC(=O)Nc1c(C)cc(C)cc1C)C(=O)O
InChIInChI=1S/C18H28N2O3/c1-5-6-7-8-19-15(18(22)23)11-16(21)20-17-13(3)9-12(2)10-14(17)4/h9-10,15,19H,5-8,11H2,1-4H3,(H,20,21)(H,22,23)
InChIKeyJDYVOSNTYSUJBS-UHFFFAOYSA-N
XLogP3.17
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-oxo-2-(pentylamino)-4-(2,4,6-trimethylanilino)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

(2R)-2-(3-morpholin-4-ylpropylamino)-4-oxo-4-(2,4,6-trimethylanilino)butanoic acid
CID 7422237
(2S)-4-oxo-2-(prop-2-enylamino)-4-(2,4,6-trimethylanilino)butanoic acid
CID 7592075
(2R)-2-(hexylamino)-4-(2-hydroxy-5-methylanilino)-4-oxobutanoic acid
CID 41397718
(2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylamino)butanoic acid
CID 7591405
4-(4-anilinoanilino)-2-(hexylamino)-4-oxobutanoic acid
CID 18581013
4-oxo-2-(pentylamino)-4-(4-propan-2-ylanilino)butanoic acid
CID 3355492
4-(2,4-difluoroanilino)-4-oxo-2-(pentylamino)butanoic acid
CID 18581119
4-(4-methoxyanilino)-4-oxo-2-(pentylamino)butanoic acid
CID 3237028
(2R)-2-(6-aminohexylamino)-4-(2,4-dimethylanilino)-4-oxobutanoic acid
CID 7591589
2-(decylamino)butanedioic acid
CID 11162902
2-(butylamino)-4-[4-(diethylamino)-2-methylanilino]-4-oxobutanoic acid
CID 66491410
4-(2-chloro-5-nitroanilino)-2-(dodecylamino)-4-oxobutanoic acid
CID 18858500

Frequently Asked Questions

What is the IUPAC name of 4-oxo-2-(pentylamino)-4-(2,4,6-trimethylanilino)butanoic acid?
The IUPAC name of 4-oxo-2-(pentylamino)-4-(2,4,6-trimethylanilino)butanoic acid (CID 16800068) is 4-oxo-2-(pentylamino)-4-(2,4,6-trimethylanilino)butanoic acid.
What is the SMILES notation for 4-oxo-2-(pentylamino)-4-(2,4,6-trimethylanilino)butanoic acid?
The canonical SMILES for 4-oxo-2-(pentylamino)-4-(2,4,6-trimethylanilino)butanoic acid is CCCCCNC(CC(=O)Nc1c(C)cc(C)cc1C)C(=O)O.
What is the InChIKey of 4-oxo-2-(pentylamino)-4-(2,4,6-trimethylanilino)butanoic acid?
The InChIKey is JDYVOSNTYSUJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-5-6-7-8-19-15(18(22)23)11-16(21)20-17-13(3)9-12(2)10-14(17)4/h9-10,15,19H,5-8,11H2,1-4H3,(H,20,21)(H,22,23).
What are the key properties of 4-oxo-2-(pentylamino)-4-(2,4,6-trimethylanilino)butanoic acid?
4-oxo-2-(pentylamino)-4-(2,4,6-trimethylanilino)butanoic acid has a molecular weight of 320.43 g/mol, XLogP of 3.17, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2-(pentylamino)-4-(2,4,6-trimethylanilino)butanoic acid is sourced from PubChem (CID 16800068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).