[2-(3-bromoanilino)-2-oxoethyl] (2S)-2-phenylbutanoate

C18H18BrNO3 — CID 2336027

IUPAC[2-(3-bromoanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
SMILESCC[C@H](C(=O)OCC(=O)Nc1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C18H18BrNO3/c1-2-16(13-7-4-3-5-8-13)18(22)23-12-17(21)20-15-10-6-9-14(19)11-15/h3-11,16H,2,12H2,1H3,(H,20,21)/t16-/m0/s1
InChIKeyPTHCGZVLPDCINX-INIZCTEOSA-N
MW376.25 g/mol
LogP4.12
Rot. Bonds6

About [2-(3-bromoanilino)-2-oxoethyl] (2S)-2-phenylbutanoate

[2-(3-bromoanilino)-2-oxoethyl] (2S)-2-phenylbutanoate (PubChem CID 2336027) has the molecular formula C18H18BrNO3 and a molecular weight of 376.25 g/mol. Its IUPAC name is [2-(3-bromoanilino)-2-oxoethyl] (2S)-2-phenylbutanoate.

Molecular Properties

Compound Name[2-(3-bromoanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
PubChem CID2336027
Molecular FormulaC18H18BrNO3
Molecular Weight376.25 g/mol
Exact Mass375.05
IUPAC Name[2-(3-bromoanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
SMILESCC[C@H](C(=O)OCC(=O)Nc1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C18H18BrNO3/c1-2-16(13-7-4-3-5-8-13)18(22)23-12-17(21)20-15-10-6-9-14(19)11-15/h3-11,16H,2,12H2,1H3,(H,20,21)/t16-/m0/s1
InChIKeyPTHCGZVLPDCINX-INIZCTEOSA-N
XLogP4.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] (2R)-2-phenylbutanoate
CID 9229993
[2-(4-carbamoylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 2353550
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 2089813
[2-(4-cyanoanilino)-2-oxoethyl] 2-phenylbutanoate
CID 4649924
[2-(3-bromoanilino)-2-oxoethyl] butanoate
CID 2352053
[2-(4-nitroanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 8759015
[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 2-phenylbutanoate
CID 18207921
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] (2S)-2-phenylbutanoate
CID 8753833
[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] (2R)-2-phenylbutanoate
CID 7811085
[2-(2-acetylanilino)-2-oxoethyl] 2-phenylbutanoate
CID 3676896
[2-(2,5-dichloroanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 2336461
N'-(3-bromophenyl)-N-phenylpropanediamide
CID 108952873

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromoanilino)-2-oxoethyl] (2S)-2-phenylbutanoate?
The IUPAC name of [2-(3-bromoanilino)-2-oxoethyl] (2S)-2-phenylbutanoate (CID 2336027) is [2-(3-bromoanilino)-2-oxoethyl] (2S)-2-phenylbutanoate.
What is the SMILES notation for [2-(3-bromoanilino)-2-oxoethyl] (2S)-2-phenylbutanoate?
The canonical SMILES for [2-(3-bromoanilino)-2-oxoethyl] (2S)-2-phenylbutanoate is CC[C@H](C(=O)OCC(=O)Nc1cccc(Br)c1)c1ccccc1.
What is the InChIKey of [2-(3-bromoanilino)-2-oxoethyl] (2S)-2-phenylbutanoate?
The InChIKey is PTHCGZVLPDCINX-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18BrNO3/c1-2-16(13-7-4-3-5-8-13)18(22)23-12-17(21)20-15-10-6-9-14(19)11-15/h3-11,16H,2,12H2,1H3,(H,20,21)/t16-/m0/s1.
What are the key properties of [2-(3-bromoanilino)-2-oxoethyl] (2S)-2-phenylbutanoate?
[2-(3-bromoanilino)-2-oxoethyl] (2S)-2-phenylbutanoate has a molecular weight of 376.25 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromoanilino)-2-oxoethyl] (2S)-2-phenylbutanoate is sourced from PubChem (CID 2336027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).