quinolin-8-ylmethyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate

C22H21BrN2O3 — CID 24576886

IUPACquinolin-8-ylmethyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccccc1Br)C(=O)OCc1cccc2cccnc12
InChIInChI=1S/C22H21BrN2O3/c1-14(2)19(25-21(26)17-10-3-4-11-18(17)23)22(27)28-13-16-8-5-7-15-9-6-12-24-20(15)16/h3-12,14,19H,13H2,1-2H3,(H,25,26)/t19-/m0/s1
InChIKeyZIGOTGUQAOZLHP-IBGZPJMESA-N
MW441.33 g/mol
LogP4.50
Rot. Bonds6

About quinolin-8-ylmethyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate

quinolin-8-ylmethyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate (PubChem CID 24576886) has the molecular formula C22H21BrN2O3 and a molecular weight of 441.33 g/mol. Its IUPAC name is quinolin-8-ylmethyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namequinolin-8-ylmethyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
PubChem CID24576886
Molecular FormulaC22H21BrN2O3
Molecular Weight441.33 g/mol
Exact Mass440.07
IUPAC Namequinolin-8-ylmethyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccccc1Br)C(=O)OCc1cccc2cccnc12
InChIInChI=1S/C22H21BrN2O3/c1-14(2)19(25-21(26)17-10-3-4-11-18(17)23)22(27)28-13-16-8-5-7-15-9-6-12-24-20(15)16/h3-12,14,19H,13H2,1-2H3,(H,25,26)/t19-/m0/s1
InChIKeyZIGOTGUQAOZLHP-IBGZPJMESA-N
XLogP4.50
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.33
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

quinolin-8-ylmethyl (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
CID 16580178
(2-methylphenyl)methyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
CID 24566770
(4-methylphenyl)methyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
CID 7534292
quinolin-8-ylmethyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 16961237
(2-bromophenyl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568597
[2-oxo-2-(propylamino)ethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
CID 2599071
quinolin-8-ylmethyl 2-amino-3-methylbenzoate
CID 24670923
3-methyl-2-(quinolin-8-ylmethylamino)butanoic acid
CID 43468279
N-(4-bromobutan-2-yl)quinoline-8-carboxamide
CID 83178653
benzyl N-[(2S)-1-[2-(2-bromobenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 27672142
[2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] (2R)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate
CID 98406447
N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-2-bromobenzamide
CID 17391425

Frequently Asked Questions

What is the IUPAC name of quinolin-8-ylmethyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of quinolin-8-ylmethyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate (CID 24576886) is quinolin-8-ylmethyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for quinolin-8-ylmethyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for quinolin-8-ylmethyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate is CC(C)[C@H](NC(=O)c1ccccc1Br)C(=O)OCc1cccc2cccnc12.
What is the InChIKey of quinolin-8-ylmethyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate?
The InChIKey is ZIGOTGUQAOZLHP-IBGZPJMESA-N. The full InChI is InChI=1S/C22H21BrN2O3/c1-14(2)19(25-21(26)17-10-3-4-11-18(17)23)22(27)28-13-16-8-5-7-15-9-6-12-24-20(15)16/h3-12,14,19H,13H2,1-2H3,(H,25,26)/t19-/m0/s1.
What are the key properties of quinolin-8-ylmethyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate?
quinolin-8-ylmethyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate has a molecular weight of 441.33 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-8-ylmethyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 24576886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).