methyl 2-[(2S)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate

C17H23BrN3O4+ — CID 11929737

IUPACmethyl 2-[(2S)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate
SMILESCOC(=O)C[C@H]1C(=O)NCC[NH+]1CC(=O)N[C@H](C)c1ccc(Br)cc1
InChIInChI=1S/C17H22BrN3O4/c1-11(12-3-5-13(18)6-4-12)20-15(22)10-21-8-7-19-17(24)14(21)9-16(23)25-2/h3-6,11,14H,7-10H2,1-2H3,(H,19,24)(H,20,22)/p+1/t11-,14+/m1/s1
InChIKeyCEZMKQJTWIJCJX-RISCZKNCSA-O
MW413.29 g/mol
LogP-0.43
Rot. Bonds6

About methyl 2-[(2S)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate

methyl 2-[(2S)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate (PubChem CID 11929737) has the molecular formula C17H23BrN3O4+ and a molecular weight of 413.29 g/mol. Its IUPAC name is methyl 2-[(2S)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate
PubChem CID11929737
Molecular FormulaC17H23BrN3O4+
Molecular Weight413.29 g/mol
Exact Mass412.09
IUPAC Namemethyl 2-[(2S)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate
SMILESCOC(=O)C[C@H]1C(=O)NCC[NH+]1CC(=O)N[C@H](C)c1ccc(Br)cc1
InChIInChI=1S/C17H22BrN3O4/c1-11(12-3-5-13(18)6-4-12)20-15(22)10-21-8-7-19-17(24)14(21)9-16(23)25-2/h3-6,11,14H,7-10H2,1-2H3,(H,19,24)(H,20,22)/p+1/t11-,14+/m1/s1
InChIKeyCEZMKQJTWIJCJX-RISCZKNCSA-O
XLogP-0.43
TPSA88.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.29
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(2S)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate with MolForge

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Related Compounds

methyl 2-[(2S)-3-oxo-1-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]piperazin-1-ium-2-yl]acetate
CID 11929713
methyl 2-[1-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 46820560
methyl 2-[(2S)-1-[2-(2-bromo-4-methylanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate
CID 8561546
N-[(1S)-1-(4-bromophenyl)ethyl]-2-(3-oxopiperazin-1-ium-1-yl)acetamide
CID 8962649
methyl 2-[(2R)-3-oxo-1-[2-oxo-2-(4-phenylanilino)ethyl]piperazin-1-ium-2-yl]acetate
CID 8561893
methyl 2-[(2R)-1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate
CID 8560915
methyl 2-[(1S)-6,7-dimethoxy-2-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetate
CID 11938340
N-[(1R)-1-(4-bromophenyl)ethyl]-2-piperidin-4-ylacetamide
CID 81359105
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 11944178
N-[1-(4-bromophenyl)ethyl]-2-(cyclopropylmethylamino)acetamide;hydrochloride
CID 119753177
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide
CID 8899417
ethyl 3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoate
CID 68866417

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate?
The IUPAC name of methyl 2-[(2S)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate (CID 11929737) is methyl 2-[(2S)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate is COC(=O)C[C@H]1C(=O)NCC[NH+]1CC(=O)N[C@H](C)c1ccc(Br)cc1.
What is the InChIKey of methyl 2-[(2S)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate?
The InChIKey is CEZMKQJTWIJCJX-RISCZKNCSA-O. The full InChI is InChI=1S/C17H22BrN3O4/c1-11(12-3-5-13(18)6-4-12)20-15(22)10-21-8-7-19-17(24)14(21)9-16(23)25-2/h3-6,11,14H,7-10H2,1-2H3,(H,19,24)(H,20,22)/p+1/t11-,14+/m1/s1.
What are the key properties of methyl 2-[(2S)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate?
methyl 2-[(2S)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate has a molecular weight of 413.29 g/mol, XLogP of -0.43, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate is sourced from PubChem (CID 11929737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).