[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate

C21H20ClF2N3O7 — CID 55926564

IUPAC[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)OCC(=O)Nc1ccccc1OC(F)F
InChIInChI=1S/C21H20ClF2N3O7/c1-11(2)18(26-19(29)12-7-8-13(22)15(9-12)27(31)32)20(30)33-10-17(28)25-14-5-3-4-6-16(14)34-21(23)24/h3-9,11,18,21H,10H2,1-2H3,(H,25,28)(H,26,29)/t18-/m0/s1
InChIKeyUEVPQIWXQCNHEX-SFHVURJKSA-N
MW499.85 g/mol
LogP3.79
Rot. Bonds10

About [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate

[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate (PubChem CID 55926564) has the molecular formula C21H20ClF2N3O7 and a molecular weight of 499.85 g/mol. Its IUPAC name is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
PubChem CID55926564
Molecular FormulaC21H20ClF2N3O7
Molecular Weight499.85 g/mol
Exact Mass499.10
IUPAC Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)OCC(=O)Nc1ccccc1OC(F)F
InChIInChI=1S/C21H20ClF2N3O7/c1-11(2)18(26-19(29)12-7-8-13(22)15(9-12)27(31)32)20(30)33-10-17(28)25-14-5-3-4-6-16(14)34-21(23)24/h3-9,11,18,21H,10H2,1-2H3,(H,25,28)(H,26,29)/t18-/m0/s1
InChIKeyUEVPQIWXQCNHEX-SFHVURJKSA-N
XLogP3.79
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.85
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

methyl 4-[[2-[2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]benzoate
CID 55306876
(2-amino-2-oxoethyl) (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 7571686
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 55306858
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781439
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 55306867
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-benzamido-3-methylbutanoate
CID 55315691
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 42965779
N-[2-(difluoromethoxy)phenyl]-4-methylsulfanyl-3-nitrobenzamide
CID 2671084
[2-(2-nitroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 7573306
[(1R)-1-cyanoethyl] (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 7571695
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 51589551
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2119005

Frequently Asked Questions

What is the IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate (CID 55926564) is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (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)OCC(=O)Nc1ccccc1OC(F)F.
What is the InChIKey of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate?
The InChIKey is UEVPQIWXQCNHEX-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20ClF2N3O7/c1-11(2)18(26-19(29)12-7-8-13(22)15(9-12)27(31)32)20(30)33-10-17(28)25-14-5-3-4-6-16(14)34-21(23)24/h3-9,11,18,21H,10H2,1-2H3,(H,25,28)(H,26,29)/t18-/m0/s1.
What are the key properties of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate?
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate has a molecular weight of 499.85 g/mol, XLogP of 3.79, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 55926564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).