(2S)-4-(2-bromoanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate

C15H21BrN3O3+ — CID 7422250

IUPAC(2S)-4-(2-bromoanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate
SMILESC[NH+]1CC[NH+]([C@@H](CC(=O)Nc2ccccc2Br)C(=O)[O-])CC1
InChIInChI=1S/C15H20BrN3O3/c1-18-6-8-19(9-7-18)13(15(21)22)10-14(20)17-12-5-3-2-4-11(12)16/h2-5,13H,6-10H2,1H3,(H,17,20)(H,21,22)/p+1/t13-/m0/s1
InChIKeyGYSJZICYVTYMAA-ZDUSSCGKSA-O
MW371.26 g/mol
LogP-2.69
Rot. Bonds5

About (2S)-4-(2-bromoanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate

(2S)-4-(2-bromoanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate (PubChem CID 7422250) has the molecular formula C15H21BrN3O3+ and a molecular weight of 371.26 g/mol. Its IUPAC name is (2S)-4-(2-bromoanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate.

Molecular Properties

Compound Name(2S)-4-(2-bromoanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate
PubChem CID7422250
Molecular FormulaC15H21BrN3O3+
Molecular Weight371.26 g/mol
Exact Mass370.08
IUPAC Name(2S)-4-(2-bromoanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate
SMILESC[NH+]1CC[NH+]([C@@H](CC(=O)Nc2ccccc2Br)C(=O)[O-])CC1
InChIInChI=1S/C15H20BrN3O3/c1-18-6-8-19(9-7-18)13(15(21)22)10-14(20)17-12-5-3-2-4-11(12)16/h2-5,13H,6-10H2,1H3,(H,17,20)(H,21,22)/p+1/t13-/m0/s1
InChIKeyGYSJZICYVTYMAA-ZDUSSCGKSA-O
XLogP-2.69
TPSA78.11 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 5-2.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-(2-methylanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate
CID 7421948
(2S)-4-(3,5-dimethylanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate
CID 7422150
(2S)-4-(2,3-dimethylanilino)-2-morpholin-4-ium-4-yl-4-oxobutanoate
CID 7157995
N-(2-bromophenyl)-2-(dimethylamino)acetamide;hydrochloride
CID 2959503
2-[[2-(2-bromoanilino)-2-oxoethyl]-cyclopropylamino]propanoic acid
CID 122083127
N,N'-bis(2-bromophenyl)butanediamide
CID 1039657
4-(2-bromoanilino)-4-oxobutanoate
CID 6935665
[2-(2-bromoanilino)-2-oxoethyl] 4-methylpiperazin-4-ium-1-carbodithioate
CID 9423448
N-[2-(2-bromoanilino)-2-oxoethyl]-N,2-dimethylpropanamide
CID 47097234
(2S)-4-(2-bromoanilino)-2-[2-(diethylazaniumyl)ethylazaniumyl]-4-oxobutanoate
CID 7592128
(2S)-4-(2-bromoanilino)-4-oxo-2-(propylamino)butanoic acid
CID 7592117
2-[[2-(2-bromoanilino)-2-oxoethyl]-methylamino]-N-methylacetamide
CID 78788147

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2-bromoanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate?
The IUPAC name of (2S)-4-(2-bromoanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate (CID 7422250) is (2S)-4-(2-bromoanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate.
What is the SMILES notation for (2S)-4-(2-bromoanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate?
The canonical SMILES for (2S)-4-(2-bromoanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate is C[NH+]1CC[NH+]([C@@H](CC(=O)Nc2ccccc2Br)C(=O)[O-])CC1.
What is the InChIKey of (2S)-4-(2-bromoanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate?
The InChIKey is GYSJZICYVTYMAA-ZDUSSCGKSA-O. The full InChI is InChI=1S/C15H20BrN3O3/c1-18-6-8-19(9-7-18)13(15(21)22)10-14(20)17-12-5-3-2-4-11(12)16/h2-5,13H,6-10H2,1H3,(H,17,20)(H,21,22)/p+1/t13-/m0/s1.
What are the key properties of (2S)-4-(2-bromoanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate?
(2S)-4-(2-bromoanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate has a molecular weight of 371.26 g/mol, XLogP of -2.69, 5 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-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate is sourced from PubChem (CID 7422250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).