[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate

C22H22ClN3O5 — CID 55926912

IUPAC[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)N1CC(=O)Nc2ccccc21
InChIInChI=1S/C22H22ClN3O5/c1-13(2)20(25-21(29)14-7-3-4-8-15(14)23)22(30)31-12-19(28)26-11-18(27)24-16-9-5-6-10-17(16)26/h3-10,13,20H,11-12H2,1-2H3,(H,24,27)(H,25,29)/t20-/m0/s1
InChIKeyDTKZIUULOZPCDK-FQEVSTJZSA-N
MW443.89 g/mol
LogP2.62
Rot. Bonds6

About [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate

[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate (PubChem CID 55926912) has the molecular formula C22H22ClN3O5 and a molecular weight of 443.89 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
PubChem CID55926912
Molecular FormulaC22H22ClN3O5
Molecular Weight443.89 g/mol
Exact Mass443.12
IUPAC Name[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)N1CC(=O)Nc2ccccc21
InChIInChI=1S/C22H22ClN3O5/c1-13(2)20(25-21(29)14-7-3-4-8-15(14)23)22(30)31-12-19(28)26-11-18(27)24-16-9-5-6-10-17(16)26/h3-10,13,20H,11-12H2,1-2H3,(H,24,27)(H,25,29)/t20-/m0/s1
InChIKeyDTKZIUULOZPCDK-FQEVSTJZSA-N
XLogP2.62
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.89
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 4785369
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 7873552
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 55306186
(2-oxo-2-piperidin-1-ylethyl) (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7442821
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (2R)-2-(furan-2-carbonylamino)propanoate
CID 2091720
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 4-(2-fluorophenyl)-2-methyl-4-oxobutanoate
CID 75423377
[2-[2-(methylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 55936057
N-[1-(2-chlorophenyl)ethyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide
CID 51175249
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-fluorobenzoate
CID 2431024
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2634946
benzyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7531702
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 25162657

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate (CID 55926912) is [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate is CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)N1CC(=O)Nc2ccccc21.
What is the InChIKey of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is DTKZIUULOZPCDK-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H22ClN3O5/c1-13(2)20(25-21(29)14-7-3-4-8-15(14)23)22(30)31-12-19(28)26-11-18(27)24-16-9-5-6-10-17(16)26/h3-10,13,20H,11-12H2,1-2H3,(H,24,27)(H,25,29)/t20-/m0/s1.
What are the key properties of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate?
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 443.89 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 55926912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).