(2S)-2-[2-(3,4-dimethoxyphenyl)ethylazaniumyl]-4-(3-fluoroanilino)-4-oxobutanoate

C20H23FN2O5 — CID 7592456

IUPAC(2S)-2-[2-(3,4-dimethoxyphenyl)ethylazaniumyl]-4-(3-fluoroanilino)-4-oxobutanoate
SMILESCOc1ccc(CC[NH2+][C@@H](CC(=O)Nc2cccc(F)c2)C(=O)[O-])cc1OC
InChIInChI=1S/C20H23FN2O5/c1-27-17-7-6-13(10-18(17)28-2)8-9-22-16(20(25)26)12-19(24)23-15-5-3-4-14(21)11-15/h3-7,10-11,16,22H,8-9,12H2,1-2H3,(H,23,24)(H,25,26)/t16-/m0/s1
InChIKeyROEJOJWPCMDAJB-INIZCTEOSA-N
MW390.41 g/mol
LogP0.10
Rot. Bonds10

About (2S)-2-[2-(3,4-dimethoxyphenyl)ethylazaniumyl]-4-(3-fluoroanilino)-4-oxobutanoate

(2S)-2-[2-(3,4-dimethoxyphenyl)ethylazaniumyl]-4-(3-fluoroanilino)-4-oxobutanoate (PubChem CID 7592456) has the molecular formula C20H23FN2O5 and a molecular weight of 390.41 g/mol. Its IUPAC name is (2S)-2-[2-(3,4-dimethoxyphenyl)ethylazaniumyl]-4-(3-fluoroanilino)-4-oxobutanoate.

Molecular Properties

Compound Name(2S)-2-[2-(3,4-dimethoxyphenyl)ethylazaniumyl]-4-(3-fluoroanilino)-4-oxobutanoate
PubChem CID7592456
Molecular FormulaC20H23FN2O5
Molecular Weight390.41 g/mol
Exact Mass390.16
IUPAC Name(2S)-2-[2-(3,4-dimethoxyphenyl)ethylazaniumyl]-4-(3-fluoroanilino)-4-oxobutanoate
SMILESCOc1ccc(CC[NH2+][C@@H](CC(=O)Nc2cccc(F)c2)C(=O)[O-])cc1OC
InChIInChI=1S/C20H23FN2O5/c1-27-17-7-6-13(10-18(17)28-2)8-9-22-16(20(25)26)12-19(24)23-15-5-3-4-14(21)11-15/h3-7,10-11,16,22H,8-9,12H2,1-2H3,(H,23,24)(H,25,26)/t16-/m0/s1
InChIKeyROEJOJWPCMDAJB-INIZCTEOSA-N
XLogP0.10
TPSA104.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[2-(3,4-dimethoxyphenyl)ethylazaniumyl]-4-(naphthalen-2-ylamino)-4-oxobutanoate
CID 7592812
2-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-(3-fluorophenyl)acetamide
CID 111089401
(2S)-4-(3-hydroxyanilino)-2-[2-(2-methoxyanilino)ethylazaniumyl]-4-oxobutanoate
CID 7591218
3-(3,4-dimethoxyphenyl)-N-(3-fluoro-4-methylphenyl)propanamide
CID 9215674
2-[4-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8711256
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 43010219
2-(4-fluoro-3-methoxyanilino)-N-(3-fluorophenyl)acetamide
CID 114839513
N-(3-bromophenyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 9341227
4-anilino-4-oxo-2-(propylazaniumyl)butanoate
CID 6914815
1-N-[(3,4-dimethoxyphenyl)methyl]-1-N'-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 108978469
2-(3,4-dimethoxyphenyl)-N-[6-(3-fluoroanilino)-3-pyridinyl]acetamide
CID 113021300
[2-(3-fluoroanilino)-2-oxoethyl]-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-methylazanium
CID 9434514

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(3,4-dimethoxyphenyl)ethylazaniumyl]-4-(3-fluoroanilino)-4-oxobutanoate?
The IUPAC name of (2S)-2-[2-(3,4-dimethoxyphenyl)ethylazaniumyl]-4-(3-fluoroanilino)-4-oxobutanoate (CID 7592456) is (2S)-2-[2-(3,4-dimethoxyphenyl)ethylazaniumyl]-4-(3-fluoroanilino)-4-oxobutanoate.
What is the SMILES notation for (2S)-2-[2-(3,4-dimethoxyphenyl)ethylazaniumyl]-4-(3-fluoroanilino)-4-oxobutanoate?
The canonical SMILES for (2S)-2-[2-(3,4-dimethoxyphenyl)ethylazaniumyl]-4-(3-fluoroanilino)-4-oxobutanoate is COc1ccc(CC[NH2+][C@@H](CC(=O)Nc2cccc(F)c2)C(=O)[O-])cc1OC.
What is the InChIKey of (2S)-2-[2-(3,4-dimethoxyphenyl)ethylazaniumyl]-4-(3-fluoroanilino)-4-oxobutanoate?
The InChIKey is ROEJOJWPCMDAJB-INIZCTEOSA-N. The full InChI is InChI=1S/C20H23FN2O5/c1-27-17-7-6-13(10-18(17)28-2)8-9-22-16(20(25)26)12-19(24)23-15-5-3-4-14(21)11-15/h3-7,10-11,16,22H,8-9,12H2,1-2H3,(H,23,24)(H,25,26)/t16-/m0/s1.
What are the key properties of (2S)-2-[2-(3,4-dimethoxyphenyl)ethylazaniumyl]-4-(3-fluoroanilino)-4-oxobutanoate?
(2S)-2-[2-(3,4-dimethoxyphenyl)ethylazaniumyl]-4-(3-fluoroanilino)-4-oxobutanoate has a molecular weight of 390.41 g/mol, XLogP of 0.10, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(3,4-dimethoxyphenyl)ethylazaniumyl]-4-(3-fluoroanilino)-4-oxobutanoate is sourced from PubChem (CID 7592456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).