[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 5-bromo-2-chlorobenzoate

C19H19BrClNO3 — CID 2091273

IUPAC[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 5-bromo-2-chlorobenzoate
SMILESC[C@@H](CCc1ccccc1)NC(=O)COC(=O)c1cc(Br)ccc1Cl
InChIInChI=1S/C19H19BrClNO3/c1-13(7-8-14-5-3-2-4-6-14)22-18(23)12-25-19(24)16-11-15(20)9-10-17(16)21/h2-6,9-11,13H,7-8,12H2,1H3,(H,22,23)/t13-/m0/s1
InChIKeyGVJNAPAKAAWCCF-ZDUSSCGKSA-N
MW424.72 g/mol
LogP4.40
Rot. Bonds7

About [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 5-bromo-2-chlorobenzoate

[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 5-bromo-2-chlorobenzoate (PubChem CID 2091273) has the molecular formula C19H19BrClNO3 and a molecular weight of 424.72 g/mol. Its IUPAC name is [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 5-bromo-2-chlorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 5-bromo-2-chlorobenzoate
PubChem CID2091273
Molecular FormulaC19H19BrClNO3
Molecular Weight424.72 g/mol
Exact Mass423.02
IUPAC Name[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 5-bromo-2-chlorobenzoate
SMILESC[C@@H](CCc1ccccc1)NC(=O)COC(=O)c1cc(Br)ccc1Cl
InChIInChI=1S/C19H19BrClNO3/c1-13(7-8-14-5-3-2-4-6-14)22-18(23)12-25-19(24)16-11-15(20)9-10-17(16)21/h2-6,9-11,13H,7-8,12H2,1H3,(H,22,23)/t13-/m0/s1
InChIKeyGVJNAPAKAAWCCF-ZDUSSCGKSA-N
XLogP4.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.72
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 5-bromo-2-chlorobenzoate with MolForge

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Related Compounds

[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 5-bromo-2-chlorobenzoate
CID 2091272
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 7950545
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 7950546
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 4-bromobenzoate
CID 2625768
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-chlorobenzoate
CID 2365167
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648239
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648245
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-(4-chlorobenzoyl)benzoate
CID 4626507
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-(4-chlorobenzoyl)benzoate
CID 2334730
[2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 5-bromo-2-chlorobenzoate
CID 9081222
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11926734
[2-(benzylcarbamoylamino)-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 2092965

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 5-bromo-2-chlorobenzoate?
The IUPAC name of [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 5-bromo-2-chlorobenzoate (CID 2091273) is [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 5-bromo-2-chlorobenzoate.
What is the SMILES notation for [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 5-bromo-2-chlorobenzoate?
The canonical SMILES for [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 5-bromo-2-chlorobenzoate is C[C@@H](CCc1ccccc1)NC(=O)COC(=O)c1cc(Br)ccc1Cl.
What is the InChIKey of [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 5-bromo-2-chlorobenzoate?
The InChIKey is GVJNAPAKAAWCCF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19BrClNO3/c1-13(7-8-14-5-3-2-4-6-14)22-18(23)12-25-19(24)16-11-15(20)9-10-17(16)21/h2-6,9-11,13H,7-8,12H2,1H3,(H,22,23)/t13-/m0/s1.
What are the key properties of [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 5-bromo-2-chlorobenzoate?
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 5-bromo-2-chlorobenzoate has a molecular weight of 424.72 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 5-bromo-2-chlorobenzoate is sourced from PubChem (CID 2091273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).