(2R)-4-(2-cyanoanilino)-4-oxo-2-(3-propan-2-yloxypropylazaniumyl)butanoate

C17H23N3O4 — CID 7592446

IUPAC(2R)-4-(2-cyanoanilino)-4-oxo-2-(3-propan-2-yloxypropylazaniumyl)butanoate
SMILESCC(C)OCCC[NH2+][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
LogP-0.62
Rot. Bonds10

About (2R)-4-(2-cyanoanilino)-4-oxo-2-(3-propan-2-yloxypropylazaniumyl)butanoate

(2R)-4-(2-cyanoanilino)-4-oxo-2-(3-propan-2-yloxypropylazaniumyl)butanoate (PubChem CID 7592446) 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-yloxypropylazaniumyl)butanoate.

Molecular Properties

Compound Name(2R)-4-(2-cyanoanilino)-4-oxo-2-(3-propan-2-yloxypropylazaniumyl)butanoate
PubChem CID7592446
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name(2R)-4-(2-cyanoanilino)-4-oxo-2-(3-propan-2-yloxypropylazaniumyl)butanoate
SMILESCC(C)OCCC[NH2+][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
XLogP-0.62
TPSA118.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
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-cyanoanilino)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-oxobutanoate
CID 7592436
(2R)-4-(3-chloro-2-methylanilino)-4-oxo-2-(3-propan-2-yloxypropylazaniumyl)butanoate
CID 7591726
(2R)-4-(2-cyanoanilino)-4-oxo-2-(3-propan-2-yloxypropylamino)butanoic acid
CID 7592447
(2R)-4-(2-methoxyanilino)-4-oxo-2-(propylazaniumyl)butanoate
CID 7060622
5-(2-cyanoanilino)-3-methyl-5-oxopentanoic acid
CID 55155791
(2S)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-(2-methylanilino)-4-oxobutanoate
CID 7590886
N-(2-cyanophenyl)-2-(4-methylpentoxy)acetamide
CID 29001628
N-(2-cyanophenyl)-2-(methylamino)acetamide
CID 24697085
(2R)-4-(4-ethoxycarbonylanilino)-2-(3-methoxypropylazaniumyl)-4-oxobutanoate
CID 7422090
(2S)-2-[[2-(2-cyanoanilino)-2-oxoethyl]amino]propanoic acid
CID 83194298
N-(2-cyanophenyl)-4-(2-methylpropylsulfanyl)butanamide
CID 28982248
3-(4-aminophenyl)-N-(2-cyanophenyl)butanamide
CID 104502015

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(2-cyanoanilino)-4-oxo-2-(3-propan-2-yloxypropylazaniumyl)butanoate?
The IUPAC name of (2R)-4-(2-cyanoanilino)-4-oxo-2-(3-propan-2-yloxypropylazaniumyl)butanoate (CID 7592446) is (2R)-4-(2-cyanoanilino)-4-oxo-2-(3-propan-2-yloxypropylazaniumyl)butanoate.
What is the SMILES notation for (2R)-4-(2-cyanoanilino)-4-oxo-2-(3-propan-2-yloxypropylazaniumyl)butanoate?
The canonical SMILES for (2R)-4-(2-cyanoanilino)-4-oxo-2-(3-propan-2-yloxypropylazaniumyl)butanoate is CC(C)OCCC[NH2+][C@H](CC(=O)Nc1ccccc1C#N)C(=O)[O-].
What is the InChIKey of (2R)-4-(2-cyanoanilino)-4-oxo-2-(3-propan-2-yloxypropylazaniumyl)butanoate?
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-yloxypropylazaniumyl)butanoate?
(2R)-4-(2-cyanoanilino)-4-oxo-2-(3-propan-2-yloxypropylazaniumyl)butanoate has a molecular weight of 333.39 g/mol, XLogP of -0.62, 10 rotatable bonds, 2 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-yloxypropylazaniumyl)butanoate is sourced from PubChem (CID 7592446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).