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

C20H22BrNO3 — CID 8753833

IUPAC[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] (2S)-2-phenylbutanoate
SMILESCC[C@H](C(=O)OCC(=O)N[C@H](C)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C20H22BrNO3/c1-3-18(16-7-5-4-6-8-16)20(24)25-13-19(23)22-14(2)15-9-11-17(21)12-10-15/h4-12,14,18H,3,13H2,1-2H3,(H,22,23)/t14-,18+/m1/s1
InChIKeyNBXFICDONDRGMP-KDOFPFPSSA-N
MW404.30 g/mol
LogP4.36
Rot. Bonds7

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

[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] (2S)-2-phenylbutanoate (PubChem CID 8753833) has the molecular formula C20H22BrNO3 and a molecular weight of 404.30 g/mol. Its IUPAC name is [2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] (2S)-2-phenylbutanoate.

Molecular Properties

Compound Name[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] (2S)-2-phenylbutanoate
PubChem CID8753833
Molecular FormulaC20H22BrNO3
Molecular Weight404.30 g/mol
Exact Mass403.08
IUPAC Name[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] (2S)-2-phenylbutanoate
SMILESCC[C@H](C(=O)OCC(=O)N[C@H](C)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C20H22BrNO3/c1-3-18(16-7-5-4-6-8-16)20(24)25-13-19(23)22-14(2)15-9-11-17(21)12-10-15/h4-12,14,18H,3,13H2,1-2H3,(H,22,23)/t14-,18+/m1/s1
InChIKeyNBXFICDONDRGMP-KDOFPFPSSA-N
XLogP4.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.30
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] (2S)-2-phenylbutanoate with MolForge

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Related Compounds

[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-bromobenzoate
CID 2625805
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] (2R)-2-phenylbutanoate
CID 7811648
[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 2-phenylbutanoate
CID 18207921
2-(4-bromophenoxy)-N-[(1S)-1-phenylethyl]acetamide
CID 879347
N-[(1R)-1-(4-bromophenyl)ethyl]-2-ethoxyacetamide
CID 81359041
[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] (2S)-2-phenylbutanoate
CID 9230002
3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoic acid
CID 62232239
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 2089813
[2-(3-bromoanilino)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 2336027
[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 8661190
[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8526313
2-[2-oxo-2-(1-phenylethylamino)ethoxy]-N-(1-phenylethyl)acetamide
CID 85140182

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] (2S)-2-phenylbutanoate?
The IUPAC name of [2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] (2S)-2-phenylbutanoate (CID 8753833) is [2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] (2S)-2-phenylbutanoate.
What is the SMILES notation for [2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] (2S)-2-phenylbutanoate?
The canonical SMILES for [2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] (2S)-2-phenylbutanoate is CC[C@H](C(=O)OCC(=O)N[C@H](C)c1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of [2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] (2S)-2-phenylbutanoate?
The InChIKey is NBXFICDONDRGMP-KDOFPFPSSA-N. The full InChI is InChI=1S/C20H22BrNO3/c1-3-18(16-7-5-4-6-8-16)20(24)25-13-19(23)22-14(2)15-9-11-17(21)12-10-15/h4-12,14,18H,3,13H2,1-2H3,(H,22,23)/t14-,18+/m1/s1.
What are the key properties of [2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] (2S)-2-phenylbutanoate?
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] (2S)-2-phenylbutanoate has a molecular weight of 404.30 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] (2S)-2-phenylbutanoate is sourced from PubChem (CID 8753833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).