(2R)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-(3-methylanilino)-4-oxobutanoate

C20H25N3O4 — CID 7590876

IUPAC(2R)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-(3-methylanilino)-4-oxobutanoate
SMILESCOc1ccccc1NCC[NH2+][C@H](CC(=O)Nc1cccc(C)c1)C(=O)[O-]
InChIInChI=1S/C20H25N3O4/c1-14-6-5-7-15(12-14)23-19(24)13-17(20(25)26)22-11-10-21-16-8-3-4-9-18(16)27-2/h3-9,12,17,21-22H,10-11,13H2,1-2H3,(H,23,24)(H,25,26)/t17-/m1/s1
InChIKeyXFANRKLBKHQOIO-QGZVFWFLSA-N
MW371.44 g/mol
LogP0.13
Rot. Bonds10

About (2R)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-(3-methylanilino)-4-oxobutanoate

(2R)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-(3-methylanilino)-4-oxobutanoate (PubChem CID 7590876) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is (2R)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-(3-methylanilino)-4-oxobutanoate.

Molecular Properties

Compound Name(2R)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-(3-methylanilino)-4-oxobutanoate
PubChem CID7590876
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name(2R)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-(3-methylanilino)-4-oxobutanoate
SMILESCOc1ccccc1NCC[NH2+][C@H](CC(=O)Nc1cccc(C)c1)C(=O)[O-]
InChIInChI=1S/C20H25N3O4/c1-14-6-5-7-15(12-14)23-19(24)13-17(20(25)26)22-11-10-21-16-8-3-4-9-18(16)27-2/h3-9,12,17,21-22H,10-11,13H2,1-2H3,(H,23,24)(H,25,26)/t17-/m1/s1
InChIKeyXFANRKLBKHQOIO-QGZVFWFLSA-N
XLogP0.13
TPSA107.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 50.13
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-(3-hydroxyanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate
CID 7591218
(2R)-4-(4-fluoroanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate
CID 7591280
(2R)-4-(4-ethylanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate
CID 7590922
(2R)-4-(2-methoxyanilino)-4-oxo-2-(propylazaniumyl)butanoate
CID 7060622
(2R)-2-[2-(3-methylanilino)ethylazaniumyl]-4-(4-nitroanilino)-4-oxobutanoate
CID 7592230
(2S)-2-[2-(3-methylanilino)ethylazaniumyl]-4-(4-nitroanilino)-4-oxobutanoate
CID 7592228
(2S)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-(3-methylanilino)-4-oxobutanoate
CID 7165983
(2R)-2-(6-azaniumylhexylazaniumyl)-4-(3-methylanilino)-4-oxobutanoate
CID 7590871
4-anilino-4-oxo-2-(propylazaniumyl)butanoate
CID 6914815
(2S)-2-[2-(3,4-dimethoxyphenyl)ethylazaniumyl]-4-(3-fluoroanilino)-4-oxobutanoate
CID 7592456
(2S)-4-(3,4-dimethylanilino)-4-oxo-2-(2-phenylethylazaniumyl)butanoate
CID 7166281
(2R)-2-[2-(3,4-dimethoxyphenyl)ethylazaniumyl]-4-(naphthalen-2-ylamino)-4-oxobutanoate
CID 7592812

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-(3-methylanilino)-4-oxobutanoate?
The IUPAC name of (2R)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-(3-methylanilino)-4-oxobutanoate (CID 7590876) is (2R)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-(3-methylanilino)-4-oxobutanoate.
What is the SMILES notation for (2R)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-(3-methylanilino)-4-oxobutanoate?
The canonical SMILES for (2R)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-(3-methylanilino)-4-oxobutanoate is COc1ccccc1NCC[NH2+][C@H](CC(=O)Nc1cccc(C)c1)C(=O)[O-].
What is the InChIKey of (2R)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-(3-methylanilino)-4-oxobutanoate?
The InChIKey is XFANRKLBKHQOIO-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-14-6-5-7-15(12-14)23-19(24)13-17(20(25)26)22-11-10-21-16-8-3-4-9-18(16)27-2/h3-9,12,17,21-22H,10-11,13H2,1-2H3,(H,23,24)(H,25,26)/t17-/m1/s1.
What are the key properties of (2R)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-(3-methylanilino)-4-oxobutanoate?
(2R)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-(3-methylanilino)-4-oxobutanoate has a molecular weight of 371.44 g/mol, XLogP of 0.13, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-(3-methylanilino)-4-oxobutanoate is sourced from PubChem (CID 7590876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).