quinolin-8-ylmethyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate

C22H20ClN3O5 — CID 16961237

IUPACquinolin-8-ylmethyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)OCc1cccc2cccnc12
InChIInChI=1S/C22H20ClN3O5/c1-13(2)19(25-21(27)15-8-9-17(23)18(11-15)26(29)30)22(28)31-12-16-6-3-5-14-7-4-10-24-20(14)16/h3-11,13,19H,12H2,1-2H3,(H,25,27)/t19-/m0/s1
InChIKeyQEEAMSXTJKVOBO-IBGZPJMESA-N
MW441.87 g/mol
LogP4.29
Rot. Bonds7

About quinolin-8-ylmethyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate

quinolin-8-ylmethyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate (PubChem CID 16961237) has the molecular formula C22H20ClN3O5 and a molecular weight of 441.87 g/mol. Its IUPAC name is quinolin-8-ylmethyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namequinolin-8-ylmethyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
PubChem CID16961237
Molecular FormulaC22H20ClN3O5
Molecular Weight441.87 g/mol
Exact Mass441.11
IUPAC Namequinolin-8-ylmethyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)OCc1cccc2cccnc12
InChIInChI=1S/C22H20ClN3O5/c1-13(2)19(25-21(27)15-8-9-17(23)18(11-15)26(29)30)22(28)31-12-16-6-3-5-14-7-4-10-24-20(14)16/h3-11,13,19H,12H2,1-2H3,(H,25,27)/t19-/m0/s1
InChIKeyQEEAMSXTJKVOBO-IBGZPJMESA-N
XLogP4.29
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.87
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-amino-2-oxoethyl) (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 7571686
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 55354866
quinolin-8-ylmethyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
CID 24576886
[(1R)-1-cyanoethyl] (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 7571695
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 55928346
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 55306833
quinolin-8-ylmethyl (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
CID 16580178
(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 55941573
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 55306858
4-chloro-N-[3-methyl-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]-3-nitrobenzamide
CID 18286754
4-chloro-N-[3-methyl-1-(3-methylbutylamino)-1-oxobutan-2-yl]-3-nitrobenzamide
CID 18162123
methyl 4-[[2-[2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]benzoate
CID 55306876

Frequently Asked Questions

What is the IUPAC name of quinolin-8-ylmethyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of quinolin-8-ylmethyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate (CID 16961237) is quinolin-8-ylmethyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for quinolin-8-ylmethyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for quinolin-8-ylmethyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate is CC(C)[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)OCc1cccc2cccnc12.
What is the InChIKey of quinolin-8-ylmethyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate?
The InChIKey is QEEAMSXTJKVOBO-IBGZPJMESA-N. The full InChI is InChI=1S/C22H20ClN3O5/c1-13(2)19(25-21(27)15-8-9-17(23)18(11-15)26(29)30)22(28)31-12-16-6-3-5-14-7-4-10-24-20(14)16/h3-11,13,19H,12H2,1-2H3,(H,25,27)/t19-/m0/s1.
What are the key properties of quinolin-8-ylmethyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate?
quinolin-8-ylmethyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate has a molecular weight of 441.87 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-8-ylmethyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 16961237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).