(2R)-4-(4-fluoroanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate

C19H22FN3O4 — CID 7591280

IUPAC(2R)-4-(4-fluoroanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate
SMILESCOc1ccccc1NCC[NH2+][C@H](CC(=O)Nc1ccc(F)cc1)C(=O)[O-]
InChIInChI=1S/C19H22FN3O4/c1-27-17-5-3-2-4-15(17)21-10-11-22-16(19(25)26)12-18(24)23-14-8-6-13(20)7-9-14/h2-9,16,21-22H,10-12H2,1H3,(H,23,24)(H,25,26)/t16-/m1/s1
InChIKeyUXUASGBYZMUFGW-MRXNPFEDSA-N
MW375.40 g/mol
LogP-0.04
Rot. Bonds10

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

(2R)-4-(4-fluoroanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate (PubChem CID 7591280) has the molecular formula C19H22FN3O4 and a molecular weight of 375.40 g/mol. Its IUPAC name is (2R)-4-(4-fluoroanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate.

Molecular Properties

Compound Name(2R)-4-(4-fluoroanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate
PubChem CID7591280
Molecular FormulaC19H22FN3O4
Molecular Weight375.40 g/mol
Exact Mass375.16
IUPAC Name(2R)-4-(4-fluoroanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate
SMILESCOc1ccccc1NCC[NH2+][C@H](CC(=O)Nc1ccc(F)cc1)C(=O)[O-]
InChIInChI=1S/C19H22FN3O4/c1-27-17-5-3-2-4-15(17)21-10-11-22-16(19(25)26)12-18(24)23-14-8-6-13(20)7-9-14/h2-9,16,21-22H,10-12H2,1H3,(H,23,24)(H,25,26)/t16-/m1/s1
InChIKeyUXUASGBYZMUFGW-MRXNPFEDSA-N
XLogP-0.04
TPSA107.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 5-0.04
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

(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
(2S)-4-(3-hydroxyanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate
CID 7591218
(2R)-4-(2-methoxyanilino)-4-oxo-2-(propylazaniumyl)butanoate
CID 7060622
N-[4-[[2-(2-methoxyanilino)acetyl]amino]phenyl]-3-methylbutanamide
CID 54817342
4-anilino-4-oxo-2-(propylazaniumyl)butanoate
CID 6914815
(2R)-2-[2-(3-methylanilino)ethylazaniumyl]-4-(4-nitroanilino)-4-oxobutanoate
CID 7592230
(2S)-2-[2-(3,4-dimethoxyphenyl)ethylazaniumyl]-4-(3-fluoroanilino)-4-oxobutanoate
CID 7592456
2-(2-methoxyanilino)-N-phenylacetamide
CID 7636827
(2R)-2-(3-methylbutylazaniumyl)-4-oxo-4-(4-phenoxyanilino)butanoate
CID 2205408
(2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylazaniumyl)butanoate
CID 7591404
4-(4-hydroxyanilino)-2-[2-(2-methoxyanilino)ethylamino]-4-oxobutanoic acid
CID 16803526

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-fluoroanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate?
The IUPAC name of (2R)-4-(4-fluoroanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate (CID 7591280) is (2R)-4-(4-fluoroanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate.
What is the SMILES notation for (2R)-4-(4-fluoroanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate?
The canonical SMILES for (2R)-4-(4-fluoroanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate is COc1ccccc1NCC[NH2+][C@H](CC(=O)Nc1ccc(F)cc1)C(=O)[O-].
What is the InChIKey of (2R)-4-(4-fluoroanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate?
The InChIKey is UXUASGBYZMUFGW-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H22FN3O4/c1-27-17-5-3-2-4-15(17)21-10-11-22-16(19(25)26)12-18(24)23-14-8-6-13(20)7-9-14/h2-9,16,21-22H,10-12H2,1H3,(H,23,24)(H,25,26)/t16-/m1/s1.
What are the key properties of (2R)-4-(4-fluoroanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate?
(2R)-4-(4-fluoroanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate has a molecular weight of 375.40 g/mol, XLogP of -0.04, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-fluoroanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate is sourced from PubChem (CID 7591280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).