(2R)-4-(2-cyanoanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid

C17H23N3O4 — CID 7592447

IUPAC(2R)-4-(2-cyanoanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
SMILESCC(C)OCCCN[C@H](CC(=O)Nc1ccccc1C#N)C(=O)O
InChIInChI=1S/C17H23N3O4/c1-12(2)24-9-5-8-19-15(17(22)23)10-16(21)20-14-7-4-3-6-13(14)11-18/h3-4,6-7,12,15,19H,5,8-10H2,1-2H3,(H,20,21)(H,22,23)/t15-/m1/s1
InChIKeyAGHMAAHVMSUACV-OAHLLOKOSA-N
MW333.39 g/mol
LogP1.74
Rot. Bonds10

About (2R)-4-(2-cyanoanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid

(2R)-4-(2-cyanoanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid (PubChem CID 7592447) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is (2R)-4-(2-cyanoanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-4-(2-cyanoanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
PubChem CID7592447
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name(2R)-4-(2-cyanoanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
SMILESCC(C)OCCCN[C@H](CC(=O)Nc1ccccc1C#N)C(=O)O
InChIInChI=1S/C17H23N3O4/c1-12(2)24-9-5-8-19-15(17(22)23)10-16(21)20-14-7-4-3-6-13(14)11-18/h3-4,6-7,12,15,19H,5,8-10H2,1-2H3,(H,20,21)(H,22,23)/t15-/m1/s1
InChIKeyAGHMAAHVMSUACV-OAHLLOKOSA-N
XLogP1.74
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-(2-hydroxyanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 7592267
(2R)-4-(2-cyanoanilino)-2-(3-hydroxypropylamino)-4-oxobutanoic acid
CID 7246411
4-(2-chloroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 18580979
(2S)-4-(2-cyanoanilino)-4-oxo-2-(propylamino)butanoic acid
CID 7592403
(2R)-4-(2-cyanoanilino)-4-oxo-2-(3-propan-2-yloxypropylazaniumyl)butanoate
CID 7592446
4-(2-amino-5-nitroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 66491276
(2R)-4-(4-ethylanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 7421967
(2R)-4-(3-nitroanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 40517829
5-(2-cyanoanilino)-3-methyl-5-oxopentanoic acid
CID 55155791
(2S)-2-[[2-(2-cyanoanilino)-2-oxoethyl]amino]propanoic acid
CID 83194298
4-oxo-4-phenyl-3-(3-propan-2-yloxypropylamino)butanoic acid
CID 82322275
(2S)-4-(2-cyanoanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
CID 7592387

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(2-cyanoanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid?
The IUPAC name of (2R)-4-(2-cyanoanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid (CID 7592447) is (2R)-4-(2-cyanoanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid.
What is the SMILES notation for (2R)-4-(2-cyanoanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid?
The canonical SMILES for (2R)-4-(2-cyanoanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid is CC(C)OCCCN[C@H](CC(=O)Nc1ccccc1C#N)C(=O)O.
What is the InChIKey of (2R)-4-(2-cyanoanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid?
The InChIKey is AGHMAAHVMSUACV-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-12(2)24-9-5-8-19-15(17(22)23)10-16(21)20-14-7-4-3-6-13(14)11-18/h3-4,6-7,12,15,19H,5,8-10H2,1-2H3,(H,20,21)(H,22,23)/t15-/m1/s1.
What are the key properties of (2R)-4-(2-cyanoanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid?
(2R)-4-(2-cyanoanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid has a molecular weight of 333.39 g/mol, XLogP of 1.74, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(2-cyanoanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid is sourced from PubChem (CID 7592447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).