(2S)-4-(3-hydroxyanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate

C19H23N3O5 — CID 7591218

IUPAC(2S)-4-(3-hydroxyanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate
SMILESCOc1ccccc1NCC[NH2+][C@@H](CC(=O)Nc1cccc(O)c1)C(=O)[O-]
InChIInChI=1S/C19H23N3O5/c1-27-17-8-3-2-7-15(17)20-9-10-21-16(19(25)26)12-18(24)22-13-5-4-6-14(23)11-13/h2-8,11,16,20-21,23H,9-10,12H2,1H3,(H,22,24)(H,25,26)/t16-/m0/s1
InChIKeyRMDGEOPKZAXCSZ-INIZCTEOSA-N
MW373.41 g/mol
LogP-0.48
Rot. Bonds10

About (2S)-4-(3-hydroxyanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate

(2S)-4-(3-hydroxyanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate (PubChem CID 7591218) has the molecular formula C19H23N3O5 and a molecular weight of 373.41 g/mol. Its IUPAC name is (2S)-4-(3-hydroxyanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate.

Molecular Properties

Compound Name(2S)-4-(3-hydroxyanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate
PubChem CID7591218
Molecular FormulaC19H23N3O5
Molecular Weight373.41 g/mol
Exact Mass373.16
IUPAC Name(2S)-4-(3-hydroxyanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate
SMILESCOc1ccccc1NCC[NH2+][C@@H](CC(=O)Nc1cccc(O)c1)C(=O)[O-]
InChIInChI=1S/C19H23N3O5/c1-27-17-8-3-2-7-15(17)20-9-10-21-16(19(25)26)12-18(24)22-13-5-4-6-14(23)11-13/h2-8,11,16,20-21,23H,9-10,12H2,1H3,(H,22,24)(H,25,26)/t16-/m0/s1
InChIKeyRMDGEOPKZAXCSZ-INIZCTEOSA-N
XLogP-0.48
TPSA127.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 5-0.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-(3-methylanilino)-4-oxobutanoate
CID 7590876
(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
(2S)-4-(3-hydroxyanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate
CID 7591210
(2R)-4-(2-methoxyanilino)-4-oxo-2-(propylazaniumyl)butanoate
CID 7060622
(2R)-2-(6-azaniumylhexylazaniumyl)-4-(3-hydroxyanilino)-4-oxobutanoate
CID 7591216
N-(3-hydroxyphenyl)-2-(2-methoxyphenyl)acetamide
CID 43082666
(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-methylanilino)ethylazaniumyl]-4-(4-nitroanilino)-4-oxobutanoate
CID 7592230
(2S)-2-[2-(3-methylanilino)ethylazaniumyl]-4-(4-nitroanilino)-4-oxobutanoate
CID 7592228
(2R)-4-(4-hydroxyanilino)-2-[2-(2-methoxyanilino)ethylamino]-4-oxobutanoic acid
CID 7591185

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(3-hydroxyanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate?
The IUPAC name of (2S)-4-(3-hydroxyanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate (CID 7591218) is (2S)-4-(3-hydroxyanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate.
What is the SMILES notation for (2S)-4-(3-hydroxyanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate?
The canonical SMILES for (2S)-4-(3-hydroxyanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate is COc1ccccc1NCC[NH2+][C@@H](CC(=O)Nc1cccc(O)c1)C(=O)[O-].
What is the InChIKey of (2S)-4-(3-hydroxyanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate?
The InChIKey is RMDGEOPKZAXCSZ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H23N3O5/c1-27-17-8-3-2-7-15(17)20-9-10-21-16(19(25)26)12-18(24)22-13-5-4-6-14(23)11-13/h2-8,11,16,20-21,23H,9-10,12H2,1H3,(H,22,24)(H,25,26)/t16-/m0/s1.
What are the key properties of (2S)-4-(3-hydroxyanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate?
(2S)-4-(3-hydroxyanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate has a molecular weight of 373.41 g/mol, XLogP of -0.48, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(3-hydroxyanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate is sourced from PubChem (CID 7591218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).