(2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylazaniumyl)butanoate

C21H27N3O3 — CID 7591404

IUPAC(2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylazaniumyl)butanoate
SMILESCCCCC[NH2+][C@H](CC(=O)Nc1ccc(Nc2ccccc2)cc1)C(=O)[O-]
InChIInChI=1S/C21H27N3O3/c1-2-3-7-14-22-19(21(26)27)15-20(25)24-18-12-10-17(11-13-18)23-16-8-5-4-6-9-16/h4-6,8-13,19,22-23H,2-3,7,14-15H2,1H3,(H,24,25)(H,26,27)/t19-/m1/s1
InChIKeyNWUUGXHSRDEUPF-LJQANCHMSA-N
MW369.47 g/mol
LogP1.63
Rot. Bonds11

About (2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylazaniumyl)butanoate

(2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylazaniumyl)butanoate (PubChem CID 7591404) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is (2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylazaniumyl)butanoate.

Molecular Properties

Compound Name(2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylazaniumyl)butanoate
PubChem CID7591404
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name(2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylazaniumyl)butanoate
SMILESCCCCC[NH2+][C@H](CC(=O)Nc1ccc(Nc2ccccc2)cc1)C(=O)[O-]
InChIInChI=1S/C21H27N3O3/c1-2-3-7-14-22-19(21(26)27)15-20(25)24-18-12-10-17(11-13-18)23-16-8-5-4-6-9-16/h4-6,8-13,19,22-23H,2-3,7,14-15H2,1H3,(H,24,25)(H,26,27)/t19-/m1/s1
InChIKeyNWUUGXHSRDEUPF-LJQANCHMSA-N
XLogP1.63
TPSA97.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-anilino-4-oxo-2-(propylazaniumyl)butanoate
CID 6914815
(2R)-2-(6-azaniumylhexylazaniumyl)-4-(4-butylanilino)-4-oxobutanoate
CID 7590942
(2R)-2-(3-azaniumylpropylazaniumyl)-4-(4-butylanilino)-4-oxobutanoate
CID 7590938
(2R)-4-(4-anilinoanilino)-2-[2-(cyclohexen-1-yl)ethylazaniumyl]-4-oxobutanoate
CID 7591388
(2R)-4-(4-acetamidoanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate
CID 7591364
(2R)-4-(5-chloro-2-methylanilino)-4-oxo-2-(pentylazaniumyl)butanoate
CID 7166341
(2S)-2-(3-azaniumylpropylazaniumyl)-4-(4-chloroanilino)-4-oxobutanoate
CID 7590978
(2R)-2-(2-azaniumylethylazaniumyl)-4-(4-ethylanilino)-4-oxobutanoate
CID 7590900
(2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylamino)butanoic acid
CID 7591405
(2S)-4-(4-ethoxycarbonylanilino)-2-(3-hydroxypropylazaniumyl)-4-oxobutanoate
CID 7591473
(2R)-2-(3-methylbutylazaniumyl)-4-oxo-4-(4-phenoxyanilino)butanoate
CID 2205408
(2R)-2-(6-azaniumylhexylazaniumyl)-4-(3-methylanilino)-4-oxobutanoate
CID 7590871

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylazaniumyl)butanoate?
The IUPAC name of (2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylazaniumyl)butanoate (CID 7591404) is (2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylazaniumyl)butanoate.
What is the SMILES notation for (2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylazaniumyl)butanoate?
The canonical SMILES for (2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylazaniumyl)butanoate is CCCCC[NH2+][C@H](CC(=O)Nc1ccc(Nc2ccccc2)cc1)C(=O)[O-].
What is the InChIKey of (2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylazaniumyl)butanoate?
The InChIKey is NWUUGXHSRDEUPF-LJQANCHMSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-2-3-7-14-22-19(21(26)27)15-20(25)24-18-12-10-17(11-13-18)23-16-8-5-4-6-9-16/h4-6,8-13,19,22-23H,2-3,7,14-15H2,1H3,(H,24,25)(H,26,27)/t19-/m1/s1.
What are the key properties of (2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylazaniumyl)butanoate?
(2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylazaniumyl)butanoate has a molecular weight of 369.47 g/mol, XLogP of 1.63, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylazaniumyl)butanoate is sourced from PubChem (CID 7591404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).