methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[2-(4-nitrophenyl)acetyl]amino]acetate

C23H28N2O6 — CID 134130370

IUPACmethyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[2-(4-nitrophenyl)acetyl]amino]acetate
SMILESCCCC(C)COc1ccc([C@@H](NC(=O)Cc2ccc([N+](=O)[O-])cc2)C(=O)OC)cc1
InChIInChI=1S/C23H28N2O6/c1-4-5-16(2)15-31-20-12-8-18(9-13-20)22(23(27)30-3)24-21(26)14-17-6-10-19(11-7-17)25(28)29/h6-13,16,22H,4-5,14-15H2,1-3H3,(H,24,26)/t16?,22-/m1/s1
InChIKeyCFIQLCXVQHSYGU-VXNXSFHZSA-N
MW428.49 g/mol
LogP3.98
Rot. Bonds11

About methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[2-(4-nitrophenyl)acetyl]amino]acetate

methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[2-(4-nitrophenyl)acetyl]amino]acetate (PubChem CID 134130370) has the molecular formula C23H28N2O6 and a molecular weight of 428.49 g/mol. Its IUPAC name is methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[2-(4-nitrophenyl)acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[2-(4-nitrophenyl)acetyl]amino]acetate
PubChem CID134130370
Molecular FormulaC23H28N2O6
Molecular Weight428.49 g/mol
Exact Mass428.19
IUPAC Namemethyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[2-(4-nitrophenyl)acetyl]amino]acetate
SMILESCCCC(C)COc1ccc([C@@H](NC(=O)Cc2ccc([N+](=O)[O-])cc2)C(=O)OC)cc1
InChIInChI=1S/C23H28N2O6/c1-4-5-16(2)15-31-20-12-8-18(9-13-20)22(23(27)30-3)24-21(26)14-17-6-10-19(11-7-17)25(28)29/h6-13,16,22H,4-5,14-15H2,1-3H3,(H,24,26)/t16?,22-/m1/s1
InChIKeyCFIQLCXVQHSYGU-VXNXSFHZSA-N
XLogP3.98
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.98
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-(2-methylpentoxy)phenyl]-2-[[2-(2-nitrophenyl)acetyl]amino]acetate
CID 134130744
methyl (2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate
CID 134130014
methyl (2R)-2-[[2-(3-fluorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate
CID 134130479
methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[(1-phenylcyclopropanecarbonyl)amino]acetate
CID 134130445
2-(4-nitrophenoxy)-N-pentan-2-ylacetamide
CID 4810369
methyl 2-acetamido-3-(4-nitrophenoxy)propanoate
CID 65441583
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(4-nitrophenoxy)acetate
CID 7769987
methyl (2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]-2-(4-methylphenyl)acetate
CID 95783989
dimethyl 2-(4-nitrophenyl)propanedioate
CID 2764303
N-(4-ethoxyphenyl)-2-(4-nitrophenyl)acetamide
CID 1377182
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
dimethyl 2-[1-(4-nitrophenyl)ethyl]propanedioate
CID 19027104

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[2-(4-nitrophenyl)acetyl]amino]acetate?
The IUPAC name of methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[2-(4-nitrophenyl)acetyl]amino]acetate (CID 134130370) is methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[2-(4-nitrophenyl)acetyl]amino]acetate.
What is the SMILES notation for methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[2-(4-nitrophenyl)acetyl]amino]acetate?
The canonical SMILES for methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[2-(4-nitrophenyl)acetyl]amino]acetate is CCCC(C)COc1ccc([C@@H](NC(=O)Cc2ccc([N+](=O)[O-])cc2)C(=O)OC)cc1.
What is the InChIKey of methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[2-(4-nitrophenyl)acetyl]amino]acetate?
The InChIKey is CFIQLCXVQHSYGU-VXNXSFHZSA-N. The full InChI is InChI=1S/C23H28N2O6/c1-4-5-16(2)15-31-20-12-8-18(9-13-20)22(23(27)30-3)24-21(26)14-17-6-10-19(11-7-17)25(28)29/h6-13,16,22H,4-5,14-15H2,1-3H3,(H,24,26)/t16?,22-/m1/s1.
What are the key properties of methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[2-(4-nitrophenyl)acetyl]amino]acetate?
methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[2-(4-nitrophenyl)acetyl]amino]acetate has a molecular weight of 428.49 g/mol, XLogP of 3.98, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[2-(4-nitrophenyl)acetyl]amino]acetate is sourced from PubChem (CID 134130370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).