[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate

C21H24BrNO3 — CID 7825807

IUPAC[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate
SMILESCC[C@H](C)c1ccccc1NC(=O)[C@@H](C)OC(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C21H24BrNO3/c1-4-14(2)18-7-5-6-8-19(18)23-21(25)15(3)26-20(24)13-16-9-11-17(22)12-10-16/h5-12,14-15H,4,13H2,1-3H3,(H,23,25)/t14-,15+/m0/s1
InChIKeyZIZXZDKUWWICLF-LSDHHAIUSA-N
MW418.33 g/mol
LogP5.08
Rot. Bonds7

About [(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate

[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate (PubChem CID 7825807) has the molecular formula C21H24BrNO3 and a molecular weight of 418.33 g/mol. Its IUPAC name is [(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate.

Molecular Properties

Compound Name[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate
PubChem CID7825807
Molecular FormulaC21H24BrNO3
Molecular Weight418.33 g/mol
Exact Mass417.09
IUPAC Name[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate
SMILESCC[C@H](C)c1ccccc1NC(=O)[C@@H](C)OC(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C21H24BrNO3/c1-4-14(2)18-7-5-6-8-19(18)23-21(25)15(3)26-20(24)13-16-9-11-17(22)12-10-16/h5-12,14-15H,4,13H2,1-3H3,(H,23,25)/t14-,15+/m0/s1
InChIKeyZIZXZDKUWWICLF-LSDHHAIUSA-N
XLogP5.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.33
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate with MolForge

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Related Compounds

[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 7750340
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 7750336
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(2,4-dichlorophenyl)acetate
CID 7763197
N-[2-[(2S)-butan-2-yl]phenyl]-2-methylpropanamide
CID 959786
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-(4-bromophenyl)acetate
CID 2378757
[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-(2-phenyl-1,3-thiazol-4-yl)acetate
CID 55358875
(2R)-N-[2-[(2S)-butan-2-yl]phenyl]-2-(2,4-dibromophenoxy)propanamide
CID 40736855
[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-benzamidoacetate
CID 55318942
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(4-methoxyphenoxy)acetate
CID 8905168
(4-bromophenyl)methyl-[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-methylazanium
CID 9040266
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] furan-2-carboxylate
CID 7814303
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)acetate
CID 8671963

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate?
The IUPAC name of [(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate (CID 7825807) is [(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate.
What is the SMILES notation for [(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate?
The canonical SMILES for [(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate is CC[C@H](C)c1ccccc1NC(=O)[C@@H](C)OC(=O)Cc1ccc(Br)cc1.
What is the InChIKey of [(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate?
The InChIKey is ZIZXZDKUWWICLF-LSDHHAIUSA-N. The full InChI is InChI=1S/C21H24BrNO3/c1-4-14(2)18-7-5-6-8-19(18)23-21(25)15(3)26-20(24)13-16-9-11-17(22)12-10-16/h5-12,14-15H,4,13H2,1-3H3,(H,23,25)/t14-,15+/m0/s1.
What are the key properties of [(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate?
[(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate has a molecular weight of 418.33 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(4-bromophenyl)acetate is sourced from PubChem (CID 7825807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).