(2R)-2-[2-(3,4-dimethoxyphenyl)ethylazaniumyl]-4-(naphthalen-2-ylamino)-4-oxobutanoate

C24H26N2O5 — CID 7592812

IUPAC(2R)-2-[2-(3,4-dimethoxyphenyl)ethylazaniumyl]-4-(naphthalen-2-ylamino)-4-oxobutanoate
SMILESCOc1ccc(CC[NH2+][C@H](CC(=O)Nc2ccc3ccccc3c2)C(=O)[O-])cc1OC
InChIInChI=1S/C24H26N2O5/c1-30-21-10-7-16(13-22(21)31-2)11-12-25-20(24(28)29)15-23(27)26-19-9-8-17-5-3-4-6-18(17)14-19/h3-10,13-14,20,25H,11-12,15H2,1-2H3,(H,26,27)(H,28,29)/t20-/m1/s1
InChIKeyNZKDNSGGCSYPEG-HXUWFJFHSA-N
MW422.48 g/mol
LogP1.11
Rot. Bonds10

About (2R)-2-[2-(3,4-dimethoxyphenyl)ethylazaniumyl]-4-(naphthalen-2-ylamino)-4-oxobutanoate

(2R)-2-[2-(3,4-dimethoxyphenyl)ethylazaniumyl]-4-(naphthalen-2-ylamino)-4-oxobutanoate (PubChem CID 7592812) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is (2R)-2-[2-(3,4-dimethoxyphenyl)ethylazaniumyl]-4-(naphthalen-2-ylamino)-4-oxobutanoate.

Molecular Properties

Compound Name(2R)-2-[2-(3,4-dimethoxyphenyl)ethylazaniumyl]-4-(naphthalen-2-ylamino)-4-oxobutanoate
PubChem CID7592812
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name(2R)-2-[2-(3,4-dimethoxyphenyl)ethylazaniumyl]-4-(naphthalen-2-ylamino)-4-oxobutanoate
SMILESCOc1ccc(CC[NH2+][C@H](CC(=O)Nc2ccc3ccccc3c2)C(=O)[O-])cc1OC
InChIInChI=1S/C24H26N2O5/c1-30-21-10-7-16(13-22(21)31-2)11-12-25-20(24(28)29)15-23(27)26-19-9-8-17-5-3-4-6-18(17)14-19/h3-10,13-14,20,25H,11-12,15H2,1-2H3,(H,26,27)(H,28,29)/t20-/m1/s1
InChIKeyNZKDNSGGCSYPEG-HXUWFJFHSA-N
XLogP1.11
TPSA104.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[2-(3,4-dimethoxyphenyl)ethylazaniumyl]-4-(naphthalen-2-ylamino)-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)-2-[2-(3,4-dimethoxyphenyl)ethylazaniumyl]-4-(3-fluoroanilino)-4-oxobutanoate
CID 7592456
1-[(3,4-dimethoxyphenyl)methyl]-3-naphthalen-2-ylurea
CID 38167516
(2R)-4-(4-ethylanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate
CID 7590922
(2R)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-(3-methylanilino)-4-oxobutanoate
CID 7590876
N-(3,4-dimethoxyphenyl)-2-naphthalen-2-ylsulfanylacetamide
CID 2500878
(2R)-4-(2-methoxyanilino)-4-oxo-2-(propylazaniumyl)butanoate
CID 7060622
2-(2,5-dimethoxyphenyl)-N-naphthalen-2-ylacetamide
CID 78804408
N-[4-[2-(3,4-dimethoxyphenyl)ethylamino]phenyl]-3-methylbutanamide
CID 112984074
3-(3,4-dimethoxyphenyl)-N-(3-fluoro-4-methylphenyl)propanamide
CID 9215674
(2S)-4-(4-chloroanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid
CID 40744603
3-(3,4-dimethoxyphenyl)-N-(4-phenylphenyl)propanamide
CID 8880797
(2S)-4-(4-acetamidoanilino)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-oxobutanoic acid
CID 41397604

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(3,4-dimethoxyphenyl)ethylazaniumyl]-4-(naphthalen-2-ylamino)-4-oxobutanoate?
The IUPAC name of (2R)-2-[2-(3,4-dimethoxyphenyl)ethylazaniumyl]-4-(naphthalen-2-ylamino)-4-oxobutanoate (CID 7592812) is (2R)-2-[2-(3,4-dimethoxyphenyl)ethylazaniumyl]-4-(naphthalen-2-ylamino)-4-oxobutanoate.
What is the SMILES notation for (2R)-2-[2-(3,4-dimethoxyphenyl)ethylazaniumyl]-4-(naphthalen-2-ylamino)-4-oxobutanoate?
The canonical SMILES for (2R)-2-[2-(3,4-dimethoxyphenyl)ethylazaniumyl]-4-(naphthalen-2-ylamino)-4-oxobutanoate is COc1ccc(CC[NH2+][C@H](CC(=O)Nc2ccc3ccccc3c2)C(=O)[O-])cc1OC.
What is the InChIKey of (2R)-2-[2-(3,4-dimethoxyphenyl)ethylazaniumyl]-4-(naphthalen-2-ylamino)-4-oxobutanoate?
The InChIKey is NZKDNSGGCSYPEG-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-30-21-10-7-16(13-22(21)31-2)11-12-25-20(24(28)29)15-23(27)26-19-9-8-17-5-3-4-6-18(17)14-19/h3-10,13-14,20,25H,11-12,15H2,1-2H3,(H,26,27)(H,28,29)/t20-/m1/s1.
What are the key properties of (2R)-2-[2-(3,4-dimethoxyphenyl)ethylazaniumyl]-4-(naphthalen-2-ylamino)-4-oxobutanoate?
(2R)-2-[2-(3,4-dimethoxyphenyl)ethylazaniumyl]-4-(naphthalen-2-ylamino)-4-oxobutanoate has a molecular weight of 422.48 g/mol, XLogP of 1.11, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(3,4-dimethoxyphenyl)ethylazaniumyl]-4-(naphthalen-2-ylamino)-4-oxobutanoate is sourced from PubChem (CID 7592812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).