(2S)-4-(2,4-dimethoxyanilino)-4-oxo-2-(propylazaniumyl)butanoate

C15H22N2O5 — CID 7591939

IUPAC(2S)-4-(2,4-dimethoxyanilino)-4-oxo-2-(propylazaniumyl)butanoate
SMILESCCC[NH2+][C@@H](CC(=O)Nc1ccc(OC)cc1OC)C(=O)[O-]
InChIInChI=1S/C15H22N2O5/c1-4-7-16-12(15(19)20)9-14(18)17-11-6-5-10(21-2)8-13(11)22-3/h5-6,8,12,16H,4,7,9H2,1-3H3,(H,17,18)(H,19,20)/t12-/m0/s1
InChIKeyJVRBXTLKIYKQTM-LBPRGKRZSA-N
MW310.35 g/mol
LogP-0.88
Rot. Bonds9

About (2S)-4-(2,4-dimethoxyanilino)-4-oxo-2-(propylazaniumyl)butanoate

(2S)-4-(2,4-dimethoxyanilino)-4-oxo-2-(propylazaniumyl)butanoate (PubChem CID 7591939) has the molecular formula C15H22N2O5 and a molecular weight of 310.35 g/mol. Its IUPAC name is (2S)-4-(2,4-dimethoxyanilino)-4-oxo-2-(propylazaniumyl)butanoate.

Molecular Properties

Compound Name(2S)-4-(2,4-dimethoxyanilino)-4-oxo-2-(propylazaniumyl)butanoate
PubChem CID7591939
Molecular FormulaC15H22N2O5
Molecular Weight310.35 g/mol
Exact Mass310.15
IUPAC Name(2S)-4-(2,4-dimethoxyanilino)-4-oxo-2-(propylazaniumyl)butanoate
SMILESCCC[NH2+][C@@H](CC(=O)Nc1ccc(OC)cc1OC)C(=O)[O-]
InChIInChI=1S/C15H22N2O5/c1-4-7-16-12(15(19)20)9-14(18)17-11-6-5-10(21-2)8-13(11)22-3/h5-6,8,12,16H,4,7,9H2,1-3H3,(H,17,18)(H,19,20)/t12-/m0/s1
InChIKeyJVRBXTLKIYKQTM-LBPRGKRZSA-N
XLogP-0.88
TPSA104.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-4-(2,4-dimethoxyanilino)-4-oxo-2-(propylazaniumyl)butanoate 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

(2R)-2-[2-(cyclohexen-1-yl)ethylazaniumyl]-4-(2,4-dimethoxyanilino)-4-oxobutanoate
CID 7166434
(2R)-4-(2,4-difluoroanilino)-4-oxo-2-(propylazaniumyl)butanoate
CID 7592540
(2S)-4-(2,5-dichloroanilino)-4-oxo-2-(propylazaniumyl)butanoate
CID 7166408
(2S)-4-(2,5-dimethoxyanilino)-2-(3-morpholin-4-ium-4-ylpropylazaniumyl)-4-oxobutanoate
CID 7422216
N-(2,4-dimethoxyphenyl)-3-(ethylamino)butanamide
CID 60663376
N-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)butanamide
CID 110297262
4-anilino-4-oxo-2-(propylazaniumyl)butanoate
CID 6914815
N-(2,4-dimethoxyphenyl)-2-[methyl(propyl)amino]acetamide
CID 47085287
N-(2,4-dimethoxyphenyl)undecanamide
CID 4139645
(3S)-N-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-3-phenylpropanamide
CID 1309526
ethyl N-(2,4-dimethoxyphenyl)carbamate
CID 2741048
(3R)-N-(2,4-dimethoxyphenyl)-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide
CID 100784438

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2,4-dimethoxyanilino)-4-oxo-2-(propylazaniumyl)butanoate?
The IUPAC name of (2S)-4-(2,4-dimethoxyanilino)-4-oxo-2-(propylazaniumyl)butanoate (CID 7591939) is (2S)-4-(2,4-dimethoxyanilino)-4-oxo-2-(propylazaniumyl)butanoate.
What is the SMILES notation for (2S)-4-(2,4-dimethoxyanilino)-4-oxo-2-(propylazaniumyl)butanoate?
The canonical SMILES for (2S)-4-(2,4-dimethoxyanilino)-4-oxo-2-(propylazaniumyl)butanoate is CCC[NH2+][C@@H](CC(=O)Nc1ccc(OC)cc1OC)C(=O)[O-].
What is the InChIKey of (2S)-4-(2,4-dimethoxyanilino)-4-oxo-2-(propylazaniumyl)butanoate?
The InChIKey is JVRBXTLKIYKQTM-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22N2O5/c1-4-7-16-12(15(19)20)9-14(18)17-11-6-5-10(21-2)8-13(11)22-3/h5-6,8,12,16H,4,7,9H2,1-3H3,(H,17,18)(H,19,20)/t12-/m0/s1.
What are the key properties of (2S)-4-(2,4-dimethoxyanilino)-4-oxo-2-(propylazaniumyl)butanoate?
(2S)-4-(2,4-dimethoxyanilino)-4-oxo-2-(propylazaniumyl)butanoate has a molecular weight of 310.35 g/mol, XLogP of -0.88, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2,4-dimethoxyanilino)-4-oxo-2-(propylazaniumyl)butanoate is sourced from PubChem (CID 7591939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).