4-oxo-2-(pentylamino)-4-(4-propan-2-ylanilino)butanoic acid

C18H28N2O3 — CID 3355492

IUPAC4-oxo-2-(pentylamino)-4-(4-propan-2-ylanilino)butanoic acid
SMILESCCCCCNC(CC(=O)Nc1ccc(C(C)C)cc1)C(=O)O
InChIInChI=1S/C18H28N2O3/c1-4-5-6-11-19-16(18(22)23)12-17(21)20-15-9-7-14(8-10-15)13(2)3/h7-10,13,16,19H,4-6,11-12H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyJGUNLNIHCNUWKQ-UHFFFAOYSA-N
MW320.43 g/mol
LogP3.37
Rot. Bonds10

About 4-oxo-2-(pentylamino)-4-(4-propan-2-ylanilino)butanoic acid

4-oxo-2-(pentylamino)-4-(4-propan-2-ylanilino)butanoic acid (PubChem CID 3355492) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is 4-oxo-2-(pentylamino)-4-(4-propan-2-ylanilino)butanoic acid.

Molecular Properties

Compound Name4-oxo-2-(pentylamino)-4-(4-propan-2-ylanilino)butanoic acid
PubChem CID3355492
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name4-oxo-2-(pentylamino)-4-(4-propan-2-ylanilino)butanoic acid
SMILESCCCCCNC(CC(=O)Nc1ccc(C(C)C)cc1)C(=O)O
InChIInChI=1S/C18H28N2O3/c1-4-5-6-11-19-16(18(22)23)12-17(21)20-15-9-7-14(8-10-15)13(2)3/h7-10,13,16,19H,4-6,11-12H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyJGUNLNIHCNUWKQ-UHFFFAOYSA-N
XLogP3.37
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.37
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-(4-propan-2-ylanilino)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)-4-(4-anilinoanilino)-4-oxo-2-(pentylamino)butanoic acid
CID 7591405
(2R)-2-(2-aminoethylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoic acid
CID 7590951
4-(4-anilinoanilino)-2-(hexylamino)-4-oxobutanoic acid
CID 18581013
4-(4-methoxyanilino)-4-oxo-2-(pentylamino)butanoic acid
CID 3237028
2-(3-morpholin-4-ylpropylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoic acid
CID 18580971
(2R)-2-(butylamino)-4-(naphthalen-2-ylamino)-4-oxobutanoic acid
CID 7592870
(2R)-4-(4-acetamidoanilino)-4-oxo-2-(propylamino)butanoic acid
CID 7591351
(2R)-2-(6-aminohexylamino)-4-(4-butylanilino)-4-oxobutanoic acid
CID 7590943
(2S)-4-(4-acetamidoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
CID 7591355
2-[2-(cyclohexen-1-yl)ethylamino]-4-oxo-4-(4-propan-2-ylanilino)butanoic acid
CID 3355490
(2S)-4-(4-hydroxyanilino)-2-[3-(methylamino)propylamino]-4-oxobutanoic acid
CID 7591170
(2R)-4-(4-ethylanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 7421967

Frequently Asked Questions

What is the IUPAC name of 4-oxo-2-(pentylamino)-4-(4-propan-2-ylanilino)butanoic acid?
The IUPAC name of 4-oxo-2-(pentylamino)-4-(4-propan-2-ylanilino)butanoic acid (CID 3355492) is 4-oxo-2-(pentylamino)-4-(4-propan-2-ylanilino)butanoic acid.
What is the SMILES notation for 4-oxo-2-(pentylamino)-4-(4-propan-2-ylanilino)butanoic acid?
The canonical SMILES for 4-oxo-2-(pentylamino)-4-(4-propan-2-ylanilino)butanoic acid is CCCCCNC(CC(=O)Nc1ccc(C(C)C)cc1)C(=O)O.
What is the InChIKey of 4-oxo-2-(pentylamino)-4-(4-propan-2-ylanilino)butanoic acid?
The InChIKey is JGUNLNIHCNUWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-4-5-6-11-19-16(18(22)23)12-17(21)20-15-9-7-14(8-10-15)13(2)3/h7-10,13,16,19H,4-6,11-12H2,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 4-oxo-2-(pentylamino)-4-(4-propan-2-ylanilino)butanoic acid?
4-oxo-2-(pentylamino)-4-(4-propan-2-ylanilino)butanoic acid has a molecular weight of 320.43 g/mol, XLogP of 3.37, 10 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-(4-propan-2-ylanilino)butanoic acid is sourced from PubChem (CID 3355492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).