[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate

C18H18BrNO3S — CID 8526313

IUPAC[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate
SMILESCSc1ccccc1C(=O)OCC(=O)N[C@@H](C)c1ccc(Br)cc1
InChIInChI=1S/C18H18BrNO3S/c1-12(13-7-9-14(19)10-8-13)20-17(21)11-23-18(22)15-5-3-4-6-16(15)24-2/h3-10,12H,11H2,1-2H3,(H,20,21)/t12-/m0/s1
InChIKeyFSUBRZZLFRTFHD-LBPRGKRZSA-N
MW408.32 g/mol
LogP4.21
Rot. Bonds6

About [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate

[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate (PubChem CID 8526313) has the molecular formula C18H18BrNO3S and a molecular weight of 408.32 g/mol. Its IUPAC name is [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate
PubChem CID8526313
Molecular FormulaC18H18BrNO3S
Molecular Weight408.32 g/mol
Exact Mass407.02
IUPAC Name[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate
SMILESCSc1ccccc1C(=O)OCC(=O)N[C@@H](C)c1ccc(Br)cc1
InChIInChI=1S/C18H18BrNO3S/c1-12(13-7-9-14(19)10-8-13)20-17(21)11-23-18(22)15-5-3-4-6-16(15)24-2/h3-10,12H,11H2,1-2H3,(H,20,21)/t12-/m0/s1
InChIKeyFSUBRZZLFRTFHD-LBPRGKRZSA-N
XLogP4.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.32
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8526328
[2-[[(1S)-1-(2-bromophenyl)ethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8526327
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-bromobenzoate
CID 2625805
[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 7867413
[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8841226
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 8607448
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate
CID 7775245
[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 3-aminonaphthalene-1-carboxylate
CID 97246650
[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8969695
[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] 2-methylsulfanylbenzoate
CID 8841267
[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8841113
[2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8535424

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate?
The IUPAC name of [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate (CID 8526313) is [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate.
What is the SMILES notation for [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate?
The canonical SMILES for [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate is CSc1ccccc1C(=O)OCC(=O)N[C@@H](C)c1ccc(Br)cc1.
What is the InChIKey of [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate?
The InChIKey is FSUBRZZLFRTFHD-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18BrNO3S/c1-12(13-7-9-14(19)10-8-13)20-17(21)11-23-18(22)15-5-3-4-6-16(15)24-2/h3-10,12H,11H2,1-2H3,(H,20,21)/t12-/m0/s1.
What are the key properties of [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate?
[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate has a molecular weight of 408.32 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate is sourced from PubChem (CID 8526313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).