methyl (2S)-2-[[4-(3,4-difluorophenyl)-2-nitrobenzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate

C22H24F2N2O6 — CID 69439800

IUPACmethyl (2S)-2-[[4-(3,4-difluorophenyl)-2-nitrobenzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(F)c(F)c2)cc1[N+](=O)[O-])C(C)OC(C)(C)C
InChIInChI=1S/C22H24F2N2O6/c1-12(32-22(2,3)4)19(21(28)31-5)25-20(27)15-8-6-14(11-18(15)26(29)30)13-7-9-16(23)17(24)10-13/h6-12,19H,1-5H3,(H,25,27)/t12?,19-/m0/s1
InChIKeyOUBJEVBZLJFSLF-RKLCOFROSA-N
MW450.44 g/mol
LogP4.01
Rot. Bonds7

About methyl (2S)-2-[[4-(3,4-difluorophenyl)-2-nitrobenzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate

methyl (2S)-2-[[4-(3,4-difluorophenyl)-2-nitrobenzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate (PubChem CID 69439800) has the molecular formula C22H24F2N2O6 and a molecular weight of 450.44 g/mol. Its IUPAC name is methyl (2S)-2-[[4-(3,4-difluorophenyl)-2-nitrobenzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-(3,4-difluorophenyl)-2-nitrobenzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
PubChem CID69439800
Molecular FormulaC22H24F2N2O6
Molecular Weight450.44 g/mol
Exact Mass450.16
IUPAC Namemethyl (2S)-2-[[4-(3,4-difluorophenyl)-2-nitrobenzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(F)c(F)c2)cc1[N+](=O)[O-])C(C)OC(C)(C)C
InChIInChI=1S/C22H24F2N2O6/c1-12(32-22(2,3)4)19(21(28)31-5)25-20(27)15-8-6-14(11-18(15)26(29)30)13-7-9-16(23)17(24)10-13/h6-12,19H,1-5H3,(H,25,27)/t12?,19-/m0/s1
InChIKeyOUBJEVBZLJFSLF-RKLCOFROSA-N
XLogP4.01
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 54.01
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

methyl (2R)-2-[[4-(3,4-difluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate
CID 69433953
methyl (2R)-2-[(2,4-dinitrobenzoyl)amino]propanoate
CID 2311576
4-chloro-2-nitro-N-propan-2-ylbenzamide
CID 789174
N-[(2S)-1-aminopropan-2-yl]-4-fluoro-2-nitrobenzamide
CID 120506353
N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-2-nitro-4-(trifluoromethyl)benzamide
CID 95932170
methyl 2-[(4-chloro-2-fluorobenzoyl)amino]-3-methylbutanoate
CID 43408111
4-(3,4-difluorophenyl)-2-nitrophenol
CID 53221636
methyl 2-[(4-chloro-2-nitrobenzoyl)amino]-2-methylpropanoate
CID 43074434
5-amino-N-(3,3-dimethylbutan-2-yl)-4-fluoro-2-nitrobenzamide
CID 104829906
N-butan-2-yl-4-chloro-2-nitrobenzamide
CID 4080070
N-(4-chloro-3-methylbutan-2-yl)-4-fluoro-2-nitrobenzamide
CID 113485000
methyl 3-methyl-2-[[5-(4-nitrophenyl)-1H-pyrrole-2-carbonyl]amino]butanoate
CID 141314134

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-(3,4-difluorophenyl)-2-nitrobenzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate?
The IUPAC name of methyl (2S)-2-[[4-(3,4-difluorophenyl)-2-nitrobenzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate (CID 69439800) is methyl (2S)-2-[[4-(3,4-difluorophenyl)-2-nitrobenzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate.
What is the SMILES notation for methyl (2S)-2-[[4-(3,4-difluorophenyl)-2-nitrobenzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate?
The canonical SMILES for methyl (2S)-2-[[4-(3,4-difluorophenyl)-2-nitrobenzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate is COC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(F)c(F)c2)cc1[N+](=O)[O-])C(C)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[[4-(3,4-difluorophenyl)-2-nitrobenzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate?
The InChIKey is OUBJEVBZLJFSLF-RKLCOFROSA-N. The full InChI is InChI=1S/C22H24F2N2O6/c1-12(32-22(2,3)4)19(21(28)31-5)25-20(27)15-8-6-14(11-18(15)26(29)30)13-7-9-16(23)17(24)10-13/h6-12,19H,1-5H3,(H,25,27)/t12?,19-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-(3,4-difluorophenyl)-2-nitrobenzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate?
methyl (2S)-2-[[4-(3,4-difluorophenyl)-2-nitrobenzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate has a molecular weight of 450.44 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-(3,4-difluorophenyl)-2-nitrobenzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoate is sourced from PubChem (CID 69439800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).