(2S)-4-(2-bromoanilino)-2-[2-(diethylazaniumyl)ethylazaniumyl]-4-oxobutanoate

C16H25BrN3O3+ — CID 7592128

IUPAC(2S)-4-(2-bromoanilino)-2-[2-(diethylazaniumyl)ethylazaniumyl]-4-oxobutanoate
SMILESCC[NH+](CC)CC[NH2+][C@@H](CC(=O)Nc1ccccc1Br)C(=O)[O-]
InChIInChI=1S/C16H24BrN3O3/c1-3-20(4-2)10-9-18-14(16(22)23)11-15(21)19-13-8-6-5-7-12(13)17/h5-8,14,18H,3-4,9-11H2,1-2H3,(H,19,21)(H,22,23)/p+1/t14-/m0/s1
InChIKeyZATDGSKVZMPIRT-AWEZNQCLSA-O
MW387.30 g/mol
LogP-1.62
Rot. Bonds10

About (2S)-4-(2-bromoanilino)-2-[2-(diethylazaniumyl)ethylazaniumyl]-4-oxobutanoate

(2S)-4-(2-bromoanilino)-2-[2-(diethylazaniumyl)ethylazaniumyl]-4-oxobutanoate (PubChem CID 7592128) has the molecular formula C16H25BrN3O3+ and a molecular weight of 387.30 g/mol. Its IUPAC name is (2S)-4-(2-bromoanilino)-2-[2-(diethylazaniumyl)ethylazaniumyl]-4-oxobutanoate.

Molecular Properties

Compound Name(2S)-4-(2-bromoanilino)-2-[2-(diethylazaniumyl)ethylazaniumyl]-4-oxobutanoate
PubChem CID7592128
Molecular FormulaC16H25BrN3O3+
Molecular Weight387.30 g/mol
Exact Mass386.11
IUPAC Name(2S)-4-(2-bromoanilino)-2-[2-(diethylazaniumyl)ethylazaniumyl]-4-oxobutanoate
SMILESCC[NH+](CC)CC[NH2+][C@@H](CC(=O)Nc1ccccc1Br)C(=O)[O-]
InChIInChI=1S/C16H24BrN3O3/c1-3-20(4-2)10-9-18-14(16(22)23)11-15(21)19-13-8-6-5-7-12(13)17/h5-8,14,18H,3-4,9-11H2,1-2H3,(H,19,21)(H,22,23)/p+1/t14-/m0/s1
InChIKeyZATDGSKVZMPIRT-AWEZNQCLSA-O
XLogP-1.62
TPSA90.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.30
LogP ≤ 5-1.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4-(2-bromoanilino)-2-(3-methoxypropylazaniumyl)-4-oxobutanoate
CID 7422244
(2R)-2-[2-(diethylazaniumyl)ethylazaniumyl]-4-(4-methyl-2-nitroanilino)-4-oxobutanoate
CID 7592351
(2S)-4-(2-bromoanilino)-2-[[(2S)-2-ethylhexyl]azaniumyl]-4-oxobutanoate
CID 7592142
4-anilino-4-oxo-2-(propylazaniumyl)butanoate
CID 6914815
(2R)-4-(2,3-dimethylanilino)-2-(2-hydroxyethylazaniumyl)-4-oxobutanoate
CID 7166253
(2S)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-(2-methylanilino)-4-oxobutanoate
CID 7590886
(2S)-4-(2,3-dimethylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate
CID 7591554
(2R)-2-(2-azaniumylethylazaniumyl)-4-(2-nitroanilino)-4-oxobutanoate
CID 7592272
(2R)-4-(2,4-difluoroanilino)-4-oxo-2-(propylazaniumyl)butanoate
CID 7592540
(2S)-4-(2,5-dichloroanilino)-4-oxo-2-(propylazaniumyl)butanoate
CID 7166408
N-(2-bromophenyl)butanamide
CID 732405
(2S)-4-(2-bromoanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate
CID 7422250

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2-bromoanilino)-2-[2-(diethylazaniumyl)ethylazaniumyl]-4-oxobutanoate?
The IUPAC name of (2S)-4-(2-bromoanilino)-2-[2-(diethylazaniumyl)ethylazaniumyl]-4-oxobutanoate (CID 7592128) is (2S)-4-(2-bromoanilino)-2-[2-(diethylazaniumyl)ethylazaniumyl]-4-oxobutanoate.
What is the SMILES notation for (2S)-4-(2-bromoanilino)-2-[2-(diethylazaniumyl)ethylazaniumyl]-4-oxobutanoate?
The canonical SMILES for (2S)-4-(2-bromoanilino)-2-[2-(diethylazaniumyl)ethylazaniumyl]-4-oxobutanoate is CC[NH+](CC)CC[NH2+][C@@H](CC(=O)Nc1ccccc1Br)C(=O)[O-].
What is the InChIKey of (2S)-4-(2-bromoanilino)-2-[2-(diethylazaniumyl)ethylazaniumyl]-4-oxobutanoate?
The InChIKey is ZATDGSKVZMPIRT-AWEZNQCLSA-O. The full InChI is InChI=1S/C16H24BrN3O3/c1-3-20(4-2)10-9-18-14(16(22)23)11-15(21)19-13-8-6-5-7-12(13)17/h5-8,14,18H,3-4,9-11H2,1-2H3,(H,19,21)(H,22,23)/p+1/t14-/m0/s1.
What are the key properties of (2S)-4-(2-bromoanilino)-2-[2-(diethylazaniumyl)ethylazaniumyl]-4-oxobutanoate?
(2S)-4-(2-bromoanilino)-2-[2-(diethylazaniumyl)ethylazaniumyl]-4-oxobutanoate has a molecular weight of 387.30 g/mol, XLogP of -1.62, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2-bromoanilino)-2-[2-(diethylazaniumyl)ethylazaniumyl]-4-oxobutanoate is sourced from PubChem (CID 7592128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).