(2S)-4-(2,4-difluoroanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate

C15H22F2N3O3+ — CID 7592556

IUPAC(2S)-4-(2,4-difluoroanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate
SMILESC[NH+](C)CCC[NH2+][C@@H](CC(=O)Nc1ccc(F)cc1F)C(=O)[O-]
InChIInChI=1S/C15H21F2N3O3/c1-20(2)7-3-6-18-13(15(22)23)9-14(21)19-12-5-4-10(16)8-11(12)17/h4-5,8,13,18H,3,6-7,9H2,1-2H3,(H,19,21)(H,22,23)/p+1/t13-/m0/s1
InChIKeyFXTWNTBAFVZJJQ-ZDUSSCGKSA-O
MW330.36 g/mol
LogP-2.49
Rot. Bonds9

About (2S)-4-(2,4-difluoroanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate

(2S)-4-(2,4-difluoroanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate (PubChem CID 7592556) has the molecular formula C15H22F2N3O3+ and a molecular weight of 330.36 g/mol. Its IUPAC name is (2S)-4-(2,4-difluoroanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate.

Molecular Properties

Compound Name(2S)-4-(2,4-difluoroanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate
PubChem CID7592556
Molecular FormulaC15H22F2N3O3+
Molecular Weight330.36 g/mol
Exact Mass330.16
IUPAC Name(2S)-4-(2,4-difluoroanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate
SMILESC[NH+](C)CCC[NH2+][C@@H](CC(=O)Nc1ccc(F)cc1F)C(=O)[O-]
InChIInChI=1S/C15H21F2N3O3/c1-20(2)7-3-6-18-13(15(22)23)9-14(21)19-12-5-4-10(16)8-11(12)17/h4-5,8,13,18H,3,6-7,9H2,1-2H3,(H,19,21)(H,22,23)/p+1/t13-/m0/s1
InChIKeyFXTWNTBAFVZJJQ-ZDUSSCGKSA-O
XLogP-2.49
TPSA90.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 5-2.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-(2,4-difluoroanilino)-4-oxo-2-(propylazaniumyl)butanoate
CID 7592540
(2R)-4-(3,5-dimethylanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate
CID 7591635
(2R)-4-(2,4-difluoroanilino)-2-[[(2S)-2-ethylhexyl]azaniumyl]-4-oxobutanoate
CID 7592582
(2S)-4-(2,4-difluoroanilino)-4-oxo-2-(pyridin-3-ylmethylazaniumyl)butanoate
CID 7592514
4-(2,4-difluoroanilino)-2-methyl-4-oxobutanoic acid
CID 115164947
(2R)-2-[2-(dimethylazaniumyl)ethylazaniumyl]-4-(2-methoxy-5-nitroanilino)-4-oxobutanoate
CID 7592313
(2S)-4-(2,5-dichloroanilino)-4-oxo-2-(propylazaniumyl)butanoate
CID 7166408
(2S)-4-(2,4-dimethoxyanilino)-4-oxo-2-(propylazaniumyl)butanoate
CID 7591939
(2R)-4-(2-bromoanilino)-2-(3-methoxypropylazaniumyl)-4-oxobutanoate
CID 7422244
2-(2,4-difluoroanilino)-N-(2,4-difluorophenyl)acetamide
CID 109011050
(2R)-4-(4-chloro-3-nitroanilino)-2-[2-(dimethylazaniumyl)ethylazaniumyl]-4-oxobutanoate
CID 7592192
(2S)-4-(2-bromoanilino)-2-[2-(diethylazaniumyl)ethylazaniumyl]-4-oxobutanoate
CID 7592128

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2,4-difluoroanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate?
The IUPAC name of (2S)-4-(2,4-difluoroanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate (CID 7592556) is (2S)-4-(2,4-difluoroanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate.
What is the SMILES notation for (2S)-4-(2,4-difluoroanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate?
The canonical SMILES for (2S)-4-(2,4-difluoroanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate is C[NH+](C)CCC[NH2+][C@@H](CC(=O)Nc1ccc(F)cc1F)C(=O)[O-].
What is the InChIKey of (2S)-4-(2,4-difluoroanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate?
The InChIKey is FXTWNTBAFVZJJQ-ZDUSSCGKSA-O. The full InChI is InChI=1S/C15H21F2N3O3/c1-20(2)7-3-6-18-13(15(22)23)9-14(21)19-12-5-4-10(16)8-11(12)17/h4-5,8,13,18H,3,6-7,9H2,1-2H3,(H,19,21)(H,22,23)/p+1/t13-/m0/s1.
What are the key properties of (2S)-4-(2,4-difluoroanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate?
(2S)-4-(2,4-difluoroanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate has a molecular weight of 330.36 g/mol, XLogP of -2.49, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2,4-difluoroanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate is sourced from PubChem (CID 7592556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).