(2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylamino)butanoic acid

C21H27N3O3 — CID 7591405

IUPAC(2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylamino)butanoic acid
SMILESCCCCCN[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
LogP3.99
Rot. Bonds11

About (2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylamino)butanoic acid

(2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylamino)butanoic acid (PubChem CID 7591405) 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-(pentylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylamino)butanoic acid
PubChem CID7591405
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name(2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylamino)butanoic acid
SMILESCCCCCN[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
XLogP3.99
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-anilinoanilino)-2-(hexylamino)-4-oxobutanoic acid
CID 18581013
4-oxo-2-(pentylamino)-4-(4-propan-2-ylanilino)butanoic acid
CID 3355492
4-(4-methoxyanilino)-4-oxo-2-(pentylamino)butanoic acid
CID 3237028
(2R)-2-(butylamino)-4-(naphthalen-2-ylamino)-4-oxobutanoic acid
CID 7592870
(2R)-4-(4-anilinoanilino)-2-(2-methoxyethylamino)-4-oxobutanoic acid
CID 7591377
(2R)-4-(4-acetamidoanilino)-4-oxo-2-(propylamino)butanoic acid
CID 7591351
(2R)-2-(6-aminohexylamino)-4-(4-butylanilino)-4-oxobutanoic acid
CID 7590943
2-(butylamino)-4-(2-hydroxyanilino)-4-oxobutanoic acid
CID 18858413
(2S)-4-(4-acetamidoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
CID 7591355
4-(naphthalen-2-ylamino)-4-oxo-2-(propylamino)butanoic acid
CID 18886290
(2S)-2-(3-hydroxypropylamino)-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
CID 7591444
2-(hexylamino)-4-(2-nitroanilino)-4-oxobutanoic acid
CID 18858447

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylamino)butanoic acid?
The IUPAC name of (2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylamino)butanoic acid (CID 7591405) is (2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylamino)butanoic acid.
What is the SMILES notation for (2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylamino)butanoic acid?
The canonical SMILES for (2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylamino)butanoic acid is CCCCCN[C@H](CC(=O)Nc1ccc(Nc2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylamino)butanoic acid?
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-(pentylamino)butanoic acid?
(2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylamino)butanoic acid has a molecular weight of 369.47 g/mol, XLogP of 3.99, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylamino)butanoic acid is sourced from PubChem (CID 7591405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).