[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate

C22H23ClFN3O6 — CID 55306867

IUPAC[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)C(NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)OCC(=O)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C22H23ClFN3O6/c1-13(2)20(25-21(29)15-6-9-17(23)18(10-15)27(31)32)22(30)33-12-19(28)26(3)11-14-4-7-16(24)8-5-14/h4-10,13,20H,11-12H2,1-3H3,(H,25,29)
InChIKeyVBLBWYPXNLFWHF-UHFFFAOYSA-N
MW479.89 g/mol
LogP3.34
Rot. Bonds9

About [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate

[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate (PubChem CID 55306867) has the molecular formula C22H23ClFN3O6 and a molecular weight of 479.89 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
PubChem CID55306867
Molecular FormulaC22H23ClFN3O6
Molecular Weight479.89 g/mol
Exact Mass479.13
IUPAC Name[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)C(NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)OCC(=O)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C22H23ClFN3O6/c1-13(2)20(25-21(29)15-6-9-17(23)18(10-15)27(31)32)22(30)33-12-19(28)26(3)11-14-4-7-16(24)8-5-14/h4-10,13,20H,11-12H2,1-3H3,(H,25,29)
InChIKeyVBLBWYPXNLFWHF-UHFFFAOYSA-N
XLogP3.34
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.89
LogP ≤ 53.34
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
4-chloro-N-[3-methyl-1-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]-1-oxobutan-2-yl]-3-nitrobenzamide
CID 55416223
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 55306858
methyl 4-[[2-[2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]benzoate
CID 55306876
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 55926564
[(1R)-1-cyanoethyl] (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 7571695
4-chloro-N-[3-methyl-1-(3-methylbutylamino)-1-oxobutan-2-yl]-3-nitrobenzamide
CID 18162123
(3-fluoro-4-methoxyphenyl)methyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]propanoate
CID 8883763
4-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-nitrobenzamide
CID 79248861
quinolin-8-ylmethyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 16961237
4-chloro-N-[(2S)-3-methyl-1-oxo-1-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]butan-2-yl]-3-nitrobenzamide
CID 9227826
N-[1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]-4-chloro-3-nitrobenzamide
CID 55334776

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate (CID 55306867) is [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate is CC(C)C(NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)OCC(=O)N(C)Cc1ccc(F)cc1.
What is the InChIKey of [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate?
The InChIKey is VBLBWYPXNLFWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN3O6/c1-13(2)20(25-21(29)15-6-9-17(23)18(10-15)27(31)32)22(30)33-12-19(28)26(3)11-14-4-7-16(24)8-5-14/h4-10,13,20H,11-12H2,1-3H3,(H,25,29).
What are the key properties of [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate?
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate has a molecular weight of 479.89 g/mol, XLogP of 3.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 55306867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).