(2S)-4-(2,5-dimethoxyanilino)-2-(3-morpholin-4-ium-4-ylpropylazaniumyl)-4-oxobutanoate

C19H30N3O6+ — CID 7422216

IUPAC(2S)-4-(2,5-dimethoxyanilino)-2-(3-morpholin-4-ium-4-ylpropylazaniumyl)-4-oxobutanoate
SMILESCOc1ccc(OC)c(NC(=O)C[C@H]([NH2+]CCC[NH+]2CCOCC2)C(=O)[O-])c1
InChIInChI=1S/C19H29N3O6/c1-26-14-4-5-17(27-2)15(12-14)21-18(23)13-16(19(24)25)20-6-3-7-22-8-10-28-11-9-22/h4-5,12,16,20H,3,6-11,13H2,1-2H3,(H,21,23)(H,24,25)/p+1/t16-/m0/s1
InChIKeyFIBVYANJRMKQAY-INIZCTEOSA-O
MW396.46 g/mol
LogP-2.98
Rot. Bonds11

About (2S)-4-(2,5-dimethoxyanilino)-2-(3-morpholin-4-ium-4-ylpropylazaniumyl)-4-oxobutanoate

(2S)-4-(2,5-dimethoxyanilino)-2-(3-morpholin-4-ium-4-ylpropylazaniumyl)-4-oxobutanoate (PubChem CID 7422216) has the molecular formula C19H30N3O6+ and a molecular weight of 396.46 g/mol. Its IUPAC name is (2S)-4-(2,5-dimethoxyanilino)-2-(3-morpholin-4-ium-4-ylpropylazaniumyl)-4-oxobutanoate.

Molecular Properties

Compound Name(2S)-4-(2,5-dimethoxyanilino)-2-(3-morpholin-4-ium-4-ylpropylazaniumyl)-4-oxobutanoate
PubChem CID7422216
Molecular FormulaC19H30N3O6+
Molecular Weight396.46 g/mol
Exact Mass396.21
IUPAC Name(2S)-4-(2,5-dimethoxyanilino)-2-(3-morpholin-4-ium-4-ylpropylazaniumyl)-4-oxobutanoate
SMILESCOc1ccc(OC)c(NC(=O)C[C@H]([NH2+]CCC[NH+]2CCOCC2)C(=O)[O-])c1
InChIInChI=1S/C19H29N3O6/c1-26-14-4-5-17(27-2)15(12-14)21-18(23)13-16(19(24)25)20-6-3-7-22-8-10-28-11-9-22/h4-5,12,16,20H,3,6-11,13H2,1-2H3,(H,21,23)(H,24,25)/p+1/t16-/m0/s1
InChIKeyFIBVYANJRMKQAY-INIZCTEOSA-O
XLogP-2.98
TPSA117.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 5-2.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-4-(2,5-dimethoxyanilino)-2-(3-morpholin-4-ium-4-ylpropylazaniumyl)-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-4-(4-ethylanilino)-2-(3-morpholin-4-ium-4-ylpropylazaniumyl)-4-oxobutanoate
CID 7421952
(2S)-4-(2,4-dimethoxyanilino)-4-oxo-2-(propylazaniumyl)butanoate
CID 7591939
N-(2,4-dimethoxyphenyl)-3-morpholin-4-ium-4-ylpropanamide
CID 4742368
(2R)-2-(3-morpholin-4-ium-4-ylpropylazaniumyl)-4-(3-nitroanilino)-4-oxobutanoate
CID 7166217
[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]-(3-morpholin-4-ium-4-ylpropyl)azanium
CID 2452826
(2R)-2-[2-(cyclohexen-1-yl)ethylazaniumyl]-4-(2,4-dimethoxyanilino)-4-oxobutanoate
CID 7166434
N,N'-bis(2,5-dimethoxyphenyl)butanediamide
CID 1011774
(2R)-2-(benzylazaniumyl)-4-(5-chloro-2-methoxyanilino)-4-oxobutanoate
CID 7125627
(2R)-2-[2-(dimethylazaniumyl)ethylazaniumyl]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoate
CID 7592313
1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 6945137
4-(2,5-dimethoxyanilino)-2-[(2-methoxyphenyl)methyl]-4-oxobutanoate
CID 4285611
ethyl 1-[2-(2,5-dimethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931419

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2,5-dimethoxyanilino)-2-(3-morpholin-4-ium-4-ylpropylazaniumyl)-4-oxobutanoate?
The IUPAC name of (2S)-4-(2,5-dimethoxyanilino)-2-(3-morpholin-4-ium-4-ylpropylazaniumyl)-4-oxobutanoate (CID 7422216) is (2S)-4-(2,5-dimethoxyanilino)-2-(3-morpholin-4-ium-4-ylpropylazaniumyl)-4-oxobutanoate.
What is the SMILES notation for (2S)-4-(2,5-dimethoxyanilino)-2-(3-morpholin-4-ium-4-ylpropylazaniumyl)-4-oxobutanoate?
The canonical SMILES for (2S)-4-(2,5-dimethoxyanilino)-2-(3-morpholin-4-ium-4-ylpropylazaniumyl)-4-oxobutanoate is COc1ccc(OC)c(NC(=O)C[C@H]([NH2+]CCC[NH+]2CCOCC2)C(=O)[O-])c1.
What is the InChIKey of (2S)-4-(2,5-dimethoxyanilino)-2-(3-morpholin-4-ium-4-ylpropylazaniumyl)-4-oxobutanoate?
The InChIKey is FIBVYANJRMKQAY-INIZCTEOSA-O. The full InChI is InChI=1S/C19H29N3O6/c1-26-14-4-5-17(27-2)15(12-14)21-18(23)13-16(19(24)25)20-6-3-7-22-8-10-28-11-9-22/h4-5,12,16,20H,3,6-11,13H2,1-2H3,(H,21,23)(H,24,25)/p+1/t16-/m0/s1.
What are the key properties of (2S)-4-(2,5-dimethoxyanilino)-2-(3-morpholin-4-ium-4-ylpropylazaniumyl)-4-oxobutanoate?
(2S)-4-(2,5-dimethoxyanilino)-2-(3-morpholin-4-ium-4-ylpropylazaniumyl)-4-oxobutanoate has a molecular weight of 396.46 g/mol, XLogP of -2.98, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2,5-dimethoxyanilino)-2-(3-morpholin-4-ium-4-ylpropylazaniumyl)-4-oxobutanoate is sourced from PubChem (CID 7422216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).